N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide

C14H12BrN3OS — CID 107798866

IUPACN-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C14H12BrN3OS/c1-8-4-9(7-17-6-8)14(19)18-12-5-10(15)2-3-11(12)13(16)20/h2-7H,1H3,(H2,16,20)(H,18,19)
InChIKeySYDRYTBRXRSNIJ-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.04
Rot. Bonds3

About N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide

N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide (PubChem CID 107798866) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
PubChem CID107798866
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC NameN-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C14H12BrN3OS/c1-8-4-9(7-17-6-8)14(19)18-12-5-10(15)2-3-11(12)13(16)20/h2-7H,1H3,(H2,16,20)(H,18,19)
InChIKeySYDRYTBRXRSNIJ-UHFFFAOYSA-N
XLogP3.04
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.04
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

N-(5-bromo-2-carbamothioylphenyl)pyrimidine-5-carboxamide
CID 107798702
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
N-(5-bromo-2-carbamothioylphenyl)-1H-pyrazole-4-carboxamide
CID 107798815
3-bromo-N-(5-bromo-2-carbamothioylphenyl)benzamide
CID 107798682
N-(4-bromo-2-carbamothioylphenyl)-5-fluoropyridine-3-carboxamide
CID 104785905
3-bromo-N-(2-carbamothioyl-5-chlorophenyl)-5-methylbenzamide
CID 104851591
5-bromo-N-(5-bromo-2-methylphenyl)pyridine-3-carboxamide
CID 43806322
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636
N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
CID 107798763
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide?
The IUPAC name of N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide (CID 107798866) is N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide is Cc1cncc(C(=O)Nc2cc(Br)ccc2C(N)=S)c1.
What is the InChIKey of N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide?
The InChIKey is SYDRYTBRXRSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-8-4-9(7-17-6-8)14(19)18-12-5-10(15)2-3-11(12)13(16)20/h2-7H,1H3,(H2,16,20)(H,18,19).
What are the key properties of N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide?
N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide has a molecular weight of 350.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-carbamothioylphenyl)-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 107798866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).