N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide

C13H12ClN3OS — CID 2357565

IUPACN-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3OS/c14-11-4-2-10(3-5-11)8-17-12(18)9-19-13-15-6-1-7-16-13/h1-7H,8-9H2,(H,17,18)
InChIKeyKWGCMMMDHPBSDY-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.54
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2357565) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2357565
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC NameN-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3OS/c14-11-4-2-10(3-5-11)8-17-12(18)9-19-13-15-6-1-7-16-13/h1-7H,8-9H2,(H,17,18)
InChIKeyKWGCMMMDHPBSDY-UHFFFAOYSA-N
XLogP2.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 2357565) is N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is KWGCMMMDHPBSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c14-11-4-2-10(3-5-11)8-17-12(18)9-19-13-15-6-1-7-16-13/h1-7H,8-9H2,(H,17,18).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 293.78 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2357565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).