(3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile

C11H17N3S — CID 95975623

IUPAC(3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile
SMILESCc1nc(C)c(CN(C)[C@@H](C)CC#N)s1
InChIInChI=1S/C11H17N3S/c1-8(5-6-12)14(4)7-11-9(2)13-10(3)15-11/h8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyBHWYGLHOGZQBJD-QMMMGPOBSA-N
MW223.34 g/mol
LogP2.49
Rot. Bonds4

About (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile

(3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile (PubChem CID 95975623) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile
PubChem CID95975623
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name(3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile
SMILESCc1nc(C)c(CN(C)[C@@H](C)CC#N)s1
InChIInChI=1S/C11H17N3S/c1-8(5-6-12)14(4)7-11-9(2)13-10(3)15-11/h8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyBHWYGLHOGZQBJD-QMMMGPOBSA-N
XLogP2.49
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile?
The IUPAC name of (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile (CID 95975623) is (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile.
What is the SMILES notation for (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile?
The canonical SMILES for (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile is Cc1nc(C)c(CN(C)[C@@H](C)CC#N)s1.
What is the InChIKey of (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile?
The InChIKey is BHWYGLHOGZQBJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8(5-6-12)14(4)7-11-9(2)13-10(3)15-11/h8H,5,7H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile?
(3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile has a molecular weight of 223.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 95975623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).