2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide

C13H9Cl2N3OS — CID 881777

IUPAC2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cn1)c1ccccc1Cl
InChIInChI=1S/C13H9Cl2N3OS/c14-8-5-6-11(16-7-8)17-13(20)18-12(19)9-3-1-2-4-10(9)15/h1-7H,(H2,16,17,18,19,20)
InChIKeyYEUJIAMFTWFMHX-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.52
Rot. Bonds2

About 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide

2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 881777) has the molecular formula C13H9Cl2N3OS and a molecular weight of 326.21 g/mol. Its IUPAC name is 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
PubChem CID881777
Molecular FormulaC13H9Cl2N3OS
Molecular Weight326.21 g/mol
Exact Mass324.98
IUPAC Name2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cn1)c1ccccc1Cl
InChIInChI=1S/C13H9Cl2N3OS/c14-8-5-6-11(16-7-8)17-13(20)18-12(19)9-3-1-2-4-10(9)15/h1-7H,(H2,16,17,18,19,20)
InChIKeyYEUJIAMFTWFMHX-UHFFFAOYSA-N
XLogP3.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 1335961
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048122
2-N-(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 131737247
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
2,6-dichloro-N-[(5-chloro-2-pyridinyl)carbamoyl]benzamide
CID 23345083
2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
CID 4504034
N-(5-chloro-2-pyridinyl)-2-methylbenzamide
CID 758009
N-(5-chloro-2-pyridinyl)-2-fluorobenzamide;hydrochloride
CID 163325720
N-(5-acetamido-2-pyridinyl)-2-chlorobenzamide
CID 1449171
4,5-dichloro-1-N,2-N-bis(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 3421055
2-chloro-N-[[5-(4-chlorophenyl)pyrazin-2-yl]carbamoyl]benzamide
CID 13341093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide (CID 881777) is 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is YEUJIAMFTWFMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS/c14-8-5-6-11(16-7-8)17-13(20)18-12(19)9-3-1-2-4-10(9)15/h1-7H,(H2,16,17,18,19,20).
What are the key properties of 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide?
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 326.21 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 881777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).