4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide

C15H14BrClN2S — CID 62948297

IUPAC4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrClN2S/c1-9(10-2-4-11(16)5-3-10)19-12-6-7-13(15(18)20)14(17)8-12/h2-9,19H,1H3,(H2,18,20)
InChIKeyLOSCYMNTIYVXQH-UHFFFAOYSA-N
MW369.72 g/mol
LogP4.91
Rot. Bonds4

About 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide

4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide (PubChem CID 62948297) has the molecular formula C15H14BrClN2S and a molecular weight of 369.72 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
PubChem CID62948297
Molecular FormulaC15H14BrClN2S
Molecular Weight369.72 g/mol
Exact Mass367.97
IUPAC Name4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrClN2S/c1-9(10-2-4-11(16)5-3-10)19-12-6-7-13(15(18)20)14(17)8-12/h2-9,19H,1H3,(H2,18,20)
InChIKeyLOSCYMNTIYVXQH-UHFFFAOYSA-N
XLogP4.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.72
LogP ≤ 54.91
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

4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
methyl 2-(4-carbamothioyl-3-chloroanilino)-3-methylbutanoate
CID 62949139
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
2-chloro-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 62945610
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
4-[1-(4-bromo-3-chloroanilino)ethyl]benzonitrile
CID 107618720
2-chloro-4-[1-(3-methoxyphenyl)ethylamino]benzamide
CID 43736525

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide (CID 62948297) is 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide is CC(Nc1ccc(C(N)=S)c(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide?
The InChIKey is LOSCYMNTIYVXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2S/c1-9(10-2-4-11(16)5-3-10)19-12-6-7-13(15(18)20)14(17)8-12/h2-9,19H,1H3,(H2,18,20).
What are the key properties of 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide?
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide has a molecular weight of 369.72 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 62948297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).