N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C13H14ClN3OS — CID 4275406

IUPACN-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C13H14ClN3OS/c1-9-10(14)4-3-5-11(9)16-12(18)8-19-13-15-6-7-17(13)2/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyHTBHCOCJPHNRFK-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.11
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 4275406) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID4275406
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C13H14ClN3OS/c1-9-10(14)4-3-5-11(9)16-12(18)8-19-13-15-6-7-17(13)2/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyHTBHCOCJPHNRFK-UHFFFAOYSA-N
XLogP3.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 4275406) is N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cc1c(Cl)cccc1NC(=O)CSc1nccn1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is HTBHCOCJPHNRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9-10(14)4-3-5-11(9)16-12(18)8-19-13-15-6-7-17(13)2/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 295.80 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4275406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).