4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

C14H14ClN3OS — CID 914061

IUPAC4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)nc(SCNC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H14ClN3OS/c1-9-7-10(2)18-14(17-9)20-8-16-13(19)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyHTHCOFLGFRGATA-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.23
Rot. Bonds4

About 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 914061) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID914061
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)nc(SCNC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H14ClN3OS/c1-9-7-10(2)18-14(17-9)20-8-16-13(19)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyHTHCOFLGFRGATA-UHFFFAOYSA-N
XLogP3.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 741406
4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516
4-chloro-N-[(3-methylphenyl)sulfanylmethyl]benzamide
CID 10062898
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459124
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
N-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4294773
N-(2,5-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 2237735
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 22830939
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 914061) is 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1cc(C)nc(SCNC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is HTHCOFLGFRGATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-9-7-10(2)18-14(17-9)20-8-16-13(19)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,19).
What are the key properties of 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 307.81 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 914061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).