N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide

C15H13BrClN3O2S — CID 1289437

IUPACN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Cl
InChIInChI=1S/C15H13BrClN3O2S/c1-8-10(16)4-6-13(18-8)19-15(23)20-14(21)9-3-5-12(22-2)11(17)7-9/h3-7H,1-2H3,(H2,18,19,20,21,23)
InChIKeyWHEIIMHCBRBPMJ-UHFFFAOYSA-N
MW414.71 g/mol
LogP3.94
Rot. Bonds3

About N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide (PubChem CID 1289437) has the molecular formula C15H13BrClN3O2S and a molecular weight of 414.71 g/mol. Its IUPAC name is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide
PubChem CID1289437
Molecular FormulaC15H13BrClN3O2S
Molecular Weight414.71 g/mol
Exact Mass412.96
IUPAC NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Cl
InChIInChI=1S/C15H13BrClN3O2S/c1-8-10(16)4-6-13(18-8)19-15(23)20-14(21)9-3-5-12(22-2)11(17)7-9/h3-7H,1-2H3,(H2,18,19,20,21,23)
InChIKeyWHEIIMHCBRBPMJ-UHFFFAOYSA-N
XLogP3.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 53.94
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

N-(5-bromo-6-methyl-2-pyridinyl)-3-chloro-4-methoxybenzamide
CID 1396763
3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 4509618
N-(5-bromo-6-methyl-2-pyridinyl)-3,4-dichlorobenzamide
CID 4509260
3-chloro-N-(5-iodo-6-methyl-2-pyridinyl)-4-methoxybenzamide
CID 1296785
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
CID 1317505
2-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 4509621
N-(3-bromo-4-methoxyphenyl)-3-chloro-4-methoxybenzamide
CID 3529705
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide?
The IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide (CID 1289437) is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide.
What is the SMILES notation for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide?
The canonical SMILES for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Cl.
What is the InChIKey of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide?
The InChIKey is WHEIIMHCBRBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O2S/c1-8-10(16)4-6-13(18-8)19-15(23)20-14(21)9-3-5-12(22-2)11(17)7-9/h3-7H,1-2H3,(H2,18,19,20,21,23).
What are the key properties of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide?
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide has a molecular weight of 414.71 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 1289437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).