2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide

C16H16BrClN2S — CID 114882370

IUPAC2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C16H16BrClN2S/c1-10(11-6-3-4-8-13(11)18)20(2)14-9-5-7-12(17)15(14)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyWMFWSKSNEOQKQI-UHFFFAOYSA-N
MW383.74 g/mol
LogP4.93
Rot. Bonds4

About 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide

2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide (PubChem CID 114882370) has the molecular formula C16H16BrClN2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
PubChem CID114882370
Molecular FormulaC16H16BrClN2S
Molecular Weight383.74 g/mol
Exact Mass381.99
IUPAC Name2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C16H16BrClN2S/c1-10(11-6-3-4-8-13(11)18)20(2)14-9-5-7-12(17)15(14)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyWMFWSKSNEOQKQI-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

5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114891742
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
CID 63673566
(1S)-1-[2-[1-(2-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 63371731
2-bromo-6-(N,2-dimethylanilino)benzenecarbothioamide
CID 114882297
5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 115488566
2-(2-aminoethyl)-3-chloro-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 63783609
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
2-chloro-6-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63510170
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62984337

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide (CID 114882370) is 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide is CC(c1ccccc1Cl)N(C)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The InChIKey is WMFWSKSNEOQKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2S/c1-10(11-6-3-4-8-13(11)18)20(2)14-9-5-7-12(17)15(14)16(19)21/h3-10H,1-2H3,(H2,19,21).
What are the key properties of 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
2-bromo-6-[1-(2-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 2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114882370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).