N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide

C15H13BrClN3OS — CID 15954823

IUPACN-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C15H13BrClN3OS/c1-9(21)18-10-2-4-11(5-3-10)19-15(22)20-12-6-7-13(16)14(17)8-12/h2-8H,1H3,(H,18,21)(H2,19,20,22)
InChIKeyBWNPCGXFQSTPIN-UHFFFAOYSA-N
MW398.71 g/mol
LogP4.87
Rot. Bonds3

About N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide

N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide (PubChem CID 15954823) has the molecular formula C15H13BrClN3OS and a molecular weight of 398.71 g/mol. Its IUPAC name is N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
PubChem CID15954823
Molecular FormulaC15H13BrClN3OS
Molecular Weight398.71 g/mol
Exact Mass396.97
IUPAC NameN-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C15H13BrClN3OS/c1-9(21)18-10-2-4-11(5-3-10)19-15(22)20-12-6-7-13(16)14(17)8-12/h2-8H,1H3,(H,18,21)(H2,19,20,22)
InChIKeyBWNPCGXFQSTPIN-UHFFFAOYSA-N
XLogP4.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954830
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
N-[4-[[3-chloro-4-[2-hydroxyethyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954881
N-[4-[[3-chloro-4-[2-(dimethylamino)ethylamino]phenyl]carbamothioylamino]phenyl]acetamide
CID 15954892
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954864

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide (CID 15954823) is N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
The InChIKey is BWNPCGXFQSTPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3OS/c1-9(21)18-10-2-4-11(5-3-10)19-15(22)20-12-6-7-13(16)14(17)8-12/h2-8H,1H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide has a molecular weight of 398.71 g/mol, XLogP of 4.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).