N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride

C14H23ClN3OS- — CID 53312693

IUPACN-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride
SMILESCC1CCCC(NC(=O)CSc2nccn2C)C1C.[Cl-]
InChIInChI=1S/C14H23N3OS.ClH/c1-10-5-4-6-12(11(10)2)16-13(18)9-19-14-15-7-8-17(14)3;/h7-8,10-12H,4-6,9H2,1-3H3,(H,16,18);1H/p-1
InChIKeyYFJYRAUCYYFFPX-UHFFFAOYSA-M
MW316.88 g/mol
LogP-0.54
Rot. Bonds4

About N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride

N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride (PubChem CID 53312693) has the molecular formula C14H23ClN3OS- and a molecular weight of 316.88 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride
PubChem CID53312693
Molecular FormulaC14H23ClN3OS-
Molecular Weight316.88 g/mol
Exact Mass316.13
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride
SMILESCC1CCCC(NC(=O)CSc2nccn2C)C1C.[Cl-]
InChIInChI=1S/C14H23N3OS.ClH/c1-10-5-4-6-12(11(10)2)16-13(18)9-19-14-15-7-8-17(14)3;/h7-8,10-12H,4-6,9H2,1-3H3,(H,16,18);1H/p-1
InChIKeyYFJYRAUCYYFFPX-UHFFFAOYSA-M
XLogP-0.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride (CID 53312693) is N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride is CC1CCCC(NC(=O)CSc2nccn2C)C1C.[Cl-].
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride?
The InChIKey is YFJYRAUCYYFFPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N3OS.ClH/c1-10-5-4-6-12(11(10)2)16-13(18)9-19-14-15-7-8-17(14)3;/h7-8,10-12H,4-6,9H2,1-3H3,(H,16,18);1H/p-1.
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride?
N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride has a molecular weight of 316.88 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide chloride is sourced from PubChem (CID 53312693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).