5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide

C14H11BrClN3OS — CID 1016578

IUPAC5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C14H11BrClN3OS/c1-8-11(16)3-2-4-12(8)18-14(21)19-13(20)9-5-10(15)7-17-6-9/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyGTRNPYJTPWGGMC-UHFFFAOYSA-N
MW384.69 g/mol
LogP3.93
Rot. Bonds2

About 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 1016578) has the molecular formula C14H11BrClN3OS and a molecular weight of 384.69 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID1016578
Molecular FormulaC14H11BrClN3OS
Molecular Weight384.69 g/mol
Exact Mass382.95
IUPAC Name5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1cncc(Br)c1
InChIInChI=1S/C14H11BrClN3OS/c1-8-11(16)3-2-4-12(8)18-14(21)19-13(20)9-5-10(15)7-17-6-9/h2-7H,1H3,(H2,18,19,20,21)
InChIKeyGTRNPYJTPWGGMC-UHFFFAOYSA-N
XLogP3.93
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide (CID 1016578) is 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide is Cc1c(Cl)cccc1NC(=S)NC(=O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is GTRNPYJTPWGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3OS/c1-8-11(16)3-2-4-12(8)18-14(21)19-13(20)9-5-10(15)7-17-6-9/h2-7H,1H3,(H2,18,19,20,21).
What are the key properties of 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 384.69 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-2-methylphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1016578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).