2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide

C12H9ClN4OS — CID 2295436

IUPAC2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ncccn1)c1ccccc1Cl
InChIInChI=1S/C12H9ClN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19)
InChIKeyRSNZPYJRZFRPCZ-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.26
Rot. Bonds2

About 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide

2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide (PubChem CID 2295436) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide
PubChem CID2295436
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ncccn1)c1ccccc1Cl
InChIInChI=1S/C12H9ClN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19)
InChIKeyRSNZPYJRZFRPCZ-UHFFFAOYSA-N
XLogP2.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
CID 802099
2-amino-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327864
6-(2,6-Dichlorophenyl)-8-methyl-2-methylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327868
2-amino-6-(2,6-dichlorophenyl)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328625
2-chloro-4-nitro-N-(pyrimidin-2-yl)benzamide
CID 762937
2-chloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 2819595
2-[4-(3-Chlorobenzoyl)piperazin-1-yl]pyrimidine
CID 2933647
2-[4-(4-Chlorobenzoyl)piperazin-1-yl]pyrimidine
CID 727060
2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide
CID 669885
3-fluoro-N-(pyrimidin-2-yl)benzamide
CID 821559
2-chloro-4,5-difluoro-N-(5-methylpyridin-2-yl)benzamide
CID 878799
2-chloro-4,5-difluoro-N-(4-methylpyrimidin-2-yl)benzamide
CID 2392243

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The IUPAC name of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide (CID 2295436) is 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The InChIKey is RSNZPYJRZFRPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19).
What are the key properties of 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide has a molecular weight of 292.75 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2295436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).