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

C17H19ClN2S — CID 63520669

IUPAC2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)C(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H19ClN2S/c1-11-7-8-15(17(19)21)16(9-11)20(3)12(2)13-5-4-6-14(18)10-13/h4-10,12H,1-3H3,(H2,19,21)
InChIKeyKIVHEMRDHOTUOH-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.48
Rot. Bonds4

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

2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide (PubChem CID 63520669) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
PubChem CID63520669
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(N(C)C(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H19ClN2S/c1-11-7-8-15(17(19)21)16(9-11)20(3)12(2)13-5-4-6-14(18)10-13/h4-10,12H,1-3H3,(H2,19,21)
InChIKeyKIVHEMRDHOTUOH-UHFFFAOYSA-N
XLogP4.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.48
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

4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114903180
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzamide
CID 62979796
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 64594303
(1R)-1-[2-[1-(3-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941110
4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659741
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 63519613
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide (CID 63520669) is 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(N(C)C(C)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide?
The InChIKey is KIVHEMRDHOTUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-11-7-8-15(17(19)21)16(9-11)20(3)12(2)13-5-4-6-14(18)10-13/h4-10,12H,1-3H3,(H2,19,21).
What are the key properties of 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide?
2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide has a molecular weight of 318.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 63520669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).