2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide

C14H12BrClN2S — CID 63082341

IUPAC2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrClN2S/c15-10-3-1-9(2-4-10)8-18-13-7-11(16)5-6-12(13)14(17)19/h1-7,18H,8H2,(H2,17,19)
InChIKeyUNWWBCCKPXFRTF-UHFFFAOYSA-N
MW355.69 g/mol
LogP4.35
Rot. Bonds4

About 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide

2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide (PubChem CID 63082341) has the molecular formula C14H12BrClN2S and a molecular weight of 355.69 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
PubChem CID63082341
Molecular FormulaC14H12BrClN2S
Molecular Weight355.69 g/mol
Exact Mass353.96
IUPAC Name2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrClN2S/c15-10-3-1-9(2-4-10)8-18-13-7-11(16)5-6-12(13)14(17)19/h1-7,18H,8H2,(H2,17,19)
InChIKeyUNWWBCCKPXFRTF-UHFFFAOYSA-N
XLogP4.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.69
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
CID 14953000
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
CID 114903266
N-(2-carbamothioyl-5-chlorophenyl)-5-chlorofuran-2-carboxamide
CID 106684980
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 65243824
4-bromo-2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 65343289
4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
CID 105418100

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide (CID 63082341) is 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide?
The InChIKey is UNWWBCCKPXFRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2S/c15-10-3-1-9(2-4-10)8-18-13-7-11(16)5-6-12(13)14(17)19/h1-7,18H,8H2,(H2,17,19).
What are the key properties of 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide?
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide has a molecular weight of 355.69 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 63082341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).