N,N'-Bis-tert-butoxycarbonylthiourea

Cat. No.: PI145013054

Product Details Other Identifiers Computed Properties

CAS	145013-05-4
Purity	96%
Molecular Formula	C11H20N2O4S
Molecular Weight	276.35
Molar Refractivity	71.81

Pubchem ID	5193990
InChI Key	CSOJECDGWHHWRS-UHFFFAOYSA-N
MDL Number	MFCD03093917

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	8
Topological Polar Surface Area	108.75 Å²
Heavy Atom Count	18
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.73
Log Po/w (iLOGP)	2.95
Log Po/w (XLOGP3)	3.41
Log Po/w (WLOGP)	2.32
Log Po/w (MLOGP)	0.92
Log Po/w (SILICOS-IT)	1.42
Consensus Log Po/w	2.2
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.56 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.8

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