4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide

C16H16BrClN2S — CID 114903180

IUPAC4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1cccc(Cl)c1)N(C)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C16H16BrClN2S/c1-10(11-4-3-5-13(18)8-11)20(2)15-9-12(17)6-7-14(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyQGDWJYCFSDBYBX-UHFFFAOYSA-N
MW383.74 g/mol
LogP4.93
Rot. Bonds4

About 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide

4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide (PubChem CID 114903180) has the molecular formula C16H16BrClN2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
PubChem CID114903180
Molecular FormulaC16H16BrClN2S
Molecular Weight383.74 g/mol
Exact Mass381.99
IUPAC Name4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1cccc(Cl)c1)N(C)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C16H16BrClN2S/c1-10(11-4-3-5-13(18)8-11)20(2)15-9-12(17)6-7-14(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyQGDWJYCFSDBYBX-UHFFFAOYSA-N
XLogP4.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
CID 63520669
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzamide
CID 62979796
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118
5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114891742
6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 64594303
3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 82787154
5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline
CID 79712993
(1R)-1-[2-[1-(3-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941110
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide (CID 114903180) is 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide is CC(c1cccc(Cl)c1)N(C)c1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The InChIKey is QGDWJYCFSDBYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2S/c1-10(11-4-3-5-13(18)8-11)20(2)15-9-12(17)6-7-14(15)16(19)21/h3-10H,1-2H3,(H2,19,21).
What are the key properties of 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide has a molecular weight of 383.74 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114903180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).