N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide

C16H14BrClN2O3S — CID 22779129

IUPACN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClN2O3S/c1-22-11-5-9(6-12(8-11)23-2)15(21)20-16(24)19-14-4-3-10(17)7-13(14)18/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyLGEKVMPLKCDKAF-UHFFFAOYSA-N
MW429.72 g/mol
LogP4.25
Rot. Bonds4

About N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide

N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 22779129) has the molecular formula C16H14BrClN2O3S and a molecular weight of 429.72 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID22779129
Molecular FormulaC16H14BrClN2O3S
Molecular Weight429.72 g/mol
Exact Mass427.96
IUPAC NameN-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H14BrClN2O3S/c1-22-11-5-9(6-12(8-11)23-2)15(21)20-16(24)19-14-4-3-10(17)7-13(14)18/h3-8H,1-2H3,(H2,19,20,21,24)
InChIKeyLGEKVMPLKCDKAF-UHFFFAOYSA-N
XLogP4.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 54.25
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-[(4-bromo-2-chlorophenyl)carbamothioyl]-4-iodobenzamide
CID 17115477
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
(E)-N-(4-bromo-2-chlorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26705873
N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1252841
N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1344751
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide (CID 22779129) is N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)c1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is LGEKVMPLKCDKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O3S/c1-22-11-5-9(6-12(8-11)23-2)15(21)20-16(24)19-14-4-3-10(17)7-13(14)18/h3-8H,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 429.72 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 22779129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).