N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide

C16H14BrClN2O2S — CID 5090006

IUPACN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C16H14BrClN2O2S/c1-9-3-4-10(7-13(9)18)15(21)20-16(23)19-11-5-6-14(22-2)12(17)8-11/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyZOECBCSVKVWNDP-UHFFFAOYSA-N
MW413.72 g/mol
LogP4.55
Rot. Bonds3

About N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide

N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide (PubChem CID 5090006) has the molecular formula C16H14BrClN2O2S and a molecular weight of 413.72 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
PubChem CID5090006
Molecular FormulaC16H14BrClN2O2S
Molecular Weight413.72 g/mol
Exact Mass411.96
IUPAC NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C16H14BrClN2O2S/c1-9-3-4-10(7-13(9)18)15(21)20-16(23)19-11-5-6-14(22-2)12(17)8-11/h3-8H,1-2H3,(H2,19,20,21,23)
InChIKeyZOECBCSVKVWNDP-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 54.55
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-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-(3-bromo-4-methoxyphenyl)-3-chloro-4-methoxybenzamide
CID 3529705
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17188702
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide (CID 5090006) is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide is COc1ccc(NC(=S)NC(=O)c2ccc(C)c(Cl)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide?
The InChIKey is ZOECBCSVKVWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O2S/c1-9-3-4-10(7-13(9)18)15(21)20-16(23)19-11-5-6-14(22-2)12(17)8-11/h3-8H,1-2H3,(H2,19,20,21,23).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide?
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide has a molecular weight of 413.72 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 5090006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).