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

C16H16BrClN2S — CID 114891742

IUPAC5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H16BrClN2S/c1-10(12-5-3-4-6-14(12)18)20(2)15-8-7-11(17)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyIPYCGWBIBRWJTF-UHFFFAOYSA-N
MW383.74 g/mol
LogP4.93
Rot. Bonds4

About 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide

5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide (PubChem CID 114891742) has the molecular formula C16H16BrClN2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
PubChem CID114891742
Molecular FormulaC16H16BrClN2S
Molecular Weight383.74 g/mol
Exact Mass381.99
IUPAC Name5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H16BrClN2S/c1-10(12-5-3-4-6-14(12)18)20(2)15-8-7-11(17)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyIPYCGWBIBRWJTF-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-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
CID 63673566
2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114882370
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114903180
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930491
(1R)-1-[2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorophenyl]ethanol
CID 63371749
4-chloro-1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 55141046
5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 115488566
5-bromo-2-(2-methoxy-N-methylanilino)benzenecarbothioamide
CID 114891662
(1S)-1-[2-[1-(2-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 63371731
4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62984337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide (CID 114891742) is 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide is CC(c1ccccc1Cl)N(C)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
The InChIKey is IPYCGWBIBRWJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2S/c1-10(12-5-3-4-6-14(12)18)20(2)15-8-7-11(17)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21).
What are the key properties of 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide?
5-bromo-2-[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 5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).