2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile

C12H17N3S — CID 62742062

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile
SMILESCc1csc(CNC2CCCCC2C#N)n1
InChIInChI=1S/C12H17N3S/c1-9-8-16-12(15-9)7-14-11-5-3-2-4-10(11)6-13/h8,10-11,14H,2-5,7H2,1H3
InChIKeySIKCLMJRLGHXLO-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.62
Rot. Bonds3

About 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile

2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile (PubChem CID 62742062) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile
PubChem CID62742062
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile
SMILESCc1csc(CNC2CCCCC2C#N)n1
InChIInChI=1S/C12H17N3S/c1-9-8-16-12(15-9)7-14-11-5-3-2-4-10(11)6-13/h8,10-11,14H,2-5,7H2,1H3
InChIKeySIKCLMJRLGHXLO-UHFFFAOYSA-N
XLogP2.62
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile (CID 62742062) is 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile is Cc1csc(CNC2CCCCC2C#N)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile?
The InChIKey is SIKCLMJRLGHXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-8-16-12(15-9)7-14-11-5-3-2-4-10(11)6-13/h8,10-11,14H,2-5,7H2,1H3.
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile?
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile has a molecular weight of 235.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 62742062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).