4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide

C16H15BrN2O3S — CID 54792073

IUPAC4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O3S/c1-21-12-7-8-14(22-2)13(9-12)18-16(23)19-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyTUWCODVBWTXWEU-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.59
Rot. Bonds4

About 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide

4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide (PubChem CID 54792073) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
PubChem CID54792073
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O3S/c1-21-12-7-8-14(22-2)13(9-12)18-16(23)19-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyTUWCODVBWTXWEU-UHFFFAOYSA-N
XLogP3.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.59
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-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112879
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142646
N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide (CID 54792073) is 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide is COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is TUWCODVBWTXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-21-12-7-8-14(22-2)13(9-12)18-16(23)19-15(20)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19,20,23).
What are the key properties of 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide?
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 395.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 54792073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).