4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide

C13H9BrClN3OS — CID 54791443

IUPAC4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)nc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrClN3OS/c14-9-3-1-8(2-4-9)12(19)18-13(20)17-10-5-6-11(15)16-7-10/h1-7H,(H2,17,18,19,20)
InChIKeyDONFCCMHPDEDAP-UHFFFAOYSA-N
MW370.66 g/mol
LogP3.62
Rot. Bonds2

About 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide

4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide (PubChem CID 54791443) has the molecular formula C13H9BrClN3OS and a molecular weight of 370.66 g/mol. Its IUPAC name is 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
PubChem CID54791443
Molecular FormulaC13H9BrClN3OS
Molecular Weight370.66 g/mol
Exact Mass368.93
IUPAC Name4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)nc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrClN3OS/c14-9-3-1-8(2-4-9)12(19)18-13(20)17-10-5-6-11(15)16-7-10/h1-7H,(H2,17,18,19,20)
InChIKeyDONFCCMHPDEDAP-UHFFFAOYSA-N
XLogP3.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
2-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54788233
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
CID 54788165
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
N-(6-chloro-3-pyridinyl)-4-hydroxybenzamide
CID 103875090
N-(6-bromo-3-pyridinyl)-6-chloropyridine-3-carboxamide
CID 103789282
6-bromo-N-(6-chloro-3-pyridinyl)pyridine-3-carboxamide
CID 79420958
2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide
CID 54788250
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59786831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide (CID 54791443) is 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)nc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide?
The InChIKey is DONFCCMHPDEDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3OS/c14-9-3-1-8(2-4-9)12(19)18-13(20)17-10-5-6-11(15)16-7-10/h1-7H,(H2,17,18,19,20).
What are the key properties of 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide?
4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide has a molecular weight of 370.66 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 54791443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).