N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide

C16H15BrN2O2S — CID 3760791

IUPACN-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccccc2Br)cc1
InChIInChI=1S/C16H15BrN2O2S/c1-21-13-8-6-11(7-9-13)15(20)19-16(22)18-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,20,22)
InChIKeyGIXMAGGVRYSDEU-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.26
Rot. Bonds4

About N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide

N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide (PubChem CID 3760791) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide
PubChem CID3760791
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC NameN-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccccc2Br)cc1
InChIInChI=1S/C16H15BrN2O2S/c1-21-13-8-6-11(7-9-13)15(20)19-16(22)18-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,20,22)
InChIKeyGIXMAGGVRYSDEU-UHFFFAOYSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.26
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-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
CID 17230602
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 54785753
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
2-(2-bromophenyl)-N-(4-methoxyphenyl)acetamide
CID 51057355
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide (CID 3760791) is N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)NCc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide?
The InChIKey is GIXMAGGVRYSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-21-13-8-6-11(7-9-13)15(20)19-16(22)18-10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3,(H2,18,19,20,22).
What are the key properties of N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide?
N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide has a molecular weight of 379.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methylcarbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 3760791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).