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

C17H19ClN2S — CID 81269942

IUPAC4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C(C)c2ccc(Cl)cc2)ccc1C(N)=S
InChIInChI=1S/C17H19ClN2S/c1-11-10-15(8-9-16(11)17(19)21)20(3)12(2)13-4-6-14(18)7-5-13/h4-10,12H,1-3H3,(H2,19,21)
InChIKeyMHYLHDVVUQDPIR-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.48
Rot. Bonds4

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

4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide (PubChem CID 81269942) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
PubChem CID81269942
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C(C)c2ccc(Cl)cc2)ccc1C(N)=S
InChIInChI=1S/C17H19ClN2S/c1-11-10-15(8-9-16(11)17(19)21)20(3)12(2)13-4-6-14(18)7-5-13/h4-10,12H,1-3H3,(H2,19,21)
InChIKeyMHYLHDVVUQDPIR-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-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylaniline
CID 62979024
4-[1-(4-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62983627
2-methyl-4-[methyl(1-thiophen-2-ylethyl)amino]benzenecarbothioamide
CID 81276573
4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzaldehyde
CID 63535809
N-[1-(4-chlorophenyl)ethyl]-N,4-dimethylaniline
CID 121403567
(1R)-1-[4-[1-(4-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941055
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylaniline
CID 115366851
2-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridin-4-amine
CID 102824202
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-diamine
CID 62979678

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide (CID 81269942) is 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide is Cc1cc(N(C)C(C)c2ccc(Cl)cc2)ccc1C(N)=S.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
The InChIKey is MHYLHDVVUQDPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-11-10-15(8-9-16(11)17(19)21)20(3)12(2)13-4-6-14(18)7-5-13/h4-10,12H,1-3H3,(H2,19,21).
What are the key properties of 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
4-[1-(4-chlorophenyl)ethyl-methylamino]-2-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 4-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81269942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).