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

C16H15BrN2O3S — CID 1018544

IUPAC3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C16H15BrN2O3S/c1-21-12-6-7-13(14(9-12)22-2)18-16(23)19-15(20)10-4-3-5-11(17)8-10/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyTZEUJADNYDPPHK-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.59
Rot. Bonds4

About 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide

3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide (PubChem CID 1018544) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
PubChem CID1018544
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C16H15BrN2O3S/c1-21-12-6-7-13(14(9-12)22-2)18-16(23)19-15(20)10-4-3-5-11(17)8-10/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyTZEUJADNYDPPHK-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-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 4030037
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
N-(2,4-dimethoxyphenyl)-3-hydroxybenzamide
CID 19256865
N-(2,4-dimethoxyphenyl)-3-methylbenzamide
CID 710450
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide (CID 1018544) is 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide is COc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)c(OC)c1.
What is the InChIKey of 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is TZEUJADNYDPPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-21-12-6-7-13(14(9-12)22-2)18-16(23)19-15(20)10-4-3-5-11(17)8-10/h3-9H,1-2H3,(H2,18,19,20,23).
What are the key properties of 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide?
3-bromo-N-[(2,4-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 3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1018544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).