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

C16H15BrN2O2S — CID 3556307

IUPACN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1Br
InChIInChI=1S/C16H15BrN2O2S/c1-10-4-3-5-11(8-10)15(20)19-16(22)18-12-6-7-14(21-2)13(17)9-12/h3-9H,1-2H3,(H2,18,19,20,22)
InChIKeyVUBMGAGHEAALBT-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.89
Rot. Bonds3

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

N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide (PubChem CID 3556307) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
PubChem CID3556307
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1Br
InChIInChI=1S/C16H15BrN2O2S/c1-10-4-3-5-11(8-10)15(20)19-16(22)18-12-6-7-14(21-2)13(17)9-12/h3-9H,1-2H3,(H2,18,19,20,22)
InChIKeyVUBMGAGHEAALBT-UHFFFAOYSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.89
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

3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 22778332
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide (CID 3556307) is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide is COc1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide?
The InChIKey is VUBMGAGHEAALBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-10-4-3-5-11(8-10)15(20)19-16(22)18-12-6-7-14(21-2)13(17)9-12/h3-9H,1-2H3,(H2,18,19,20,22).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide?
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide has a molecular weight of 379.28 g/mol, XLogP of 3.89, 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-methylbenzamide is sourced from PubChem (CID 3556307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).