N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide

C17H16BrClN2O2S — CID 1016921

IUPACN-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C)cc1Cl
InChIInChI=1S/C17H16BrClN2O2S/c1-3-23-15-7-4-11(9-13(15)19)16(22)21-17(24)20-14-6-5-12(18)8-10(14)2/h4-9H,3H2,1-2H3,(H2,20,21,22,24)
InChIKeyAZSVFGYHKHLWGM-UHFFFAOYSA-N
MW427.75 g/mol
LogP4.94
Rot. Bonds4

About N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide

N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide (PubChem CID 1016921) has the molecular formula C17H16BrClN2O2S and a molecular weight of 427.75 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
PubChem CID1016921
Molecular FormulaC17H16BrClN2O2S
Molecular Weight427.75 g/mol
Exact Mass425.98
IUPAC NameN-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C)cc1Cl
InChIInChI=1S/C17H16BrClN2O2S/c1-3-23-15-7-4-11(9-13(15)19)16(22)21-17(24)20-14-6-5-12(18)8-10(14)2/h4-9H,3H2,1-2H3,(H2,20,21,22,24)
InChIKeyAZSVFGYHKHLWGM-UHFFFAOYSA-N
XLogP4.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.75
LogP ≤ 54.94
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-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 17313677
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
CID 1317505
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
3-amino-N-(4-bromo-2-methylphenyl)-4-ethoxybenzamide
CID 61091755
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-chloro-N-(3,5-dimethylphenyl)-4-ethoxybenzamide
CID 806791
3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4540737

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The IUPAC name of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide (CID 1016921) is N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The InChIKey is AZSVFGYHKHLWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2S/c1-3-23-15-7-4-11(9-13(15)19)16(22)21-17(24)20-14-6-5-12(18)8-10(14)2/h4-9H,3H2,1-2H3,(H2,20,21,22,24).
What are the key properties of N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide has a molecular weight of 427.75 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide is sourced from PubChem (CID 1016921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).