3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide

C15H14BrN3O2S — CID 1139159

IUPAC3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1Br
InChIInChI=1S/C15H14BrN3O2S/c1-9-4-3-7-17-13(9)18-15(22)19-14(20)10-5-6-12(21-2)11(16)8-10/h3-8H,1-2H3,(H2,17,18,19,20,22)
InChIKeyYXXVHCYXKLPPPD-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.29
Rot. Bonds3

About 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide

3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 1139159) has the molecular formula C15H14BrN3O2S and a molecular weight of 380.27 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide
PubChem CID1139159
Molecular FormulaC15H14BrN3O2S
Molecular Weight380.27 g/mol
Exact Mass379.00
IUPAC Name3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1Br
InChIInChI=1S/C15H14BrN3O2S/c1-9-4-3-7-17-13(9)18-15(22)19-14(20)10-5-6-12(21-2)11(16)8-10/h3-8H,1-2H3,(H2,17,18,19,20,22)
InChIKeyYXXVHCYXKLPPPD-UHFFFAOYSA-N
XLogP3.29
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.29
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

3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 4027215
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
4-ethoxy-3-methoxy-N-(3-methyl-2-pyridinyl)benzamide
CID 25344175
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide (CID 1139159) is 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is YXXVHCYXKLPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S/c1-9-4-3-7-17-13(9)18-15(22)19-14(20)10-5-6-12(21-2)11(16)8-10/h3-8H,1-2H3,(H2,17,18,19,20,22).
What are the key properties of 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 380.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 1139159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).