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

C17H19ClN2S — CID 81269946

IUPAC4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C(C)c2ccccc2Cl)ccc1C(N)=S
InChIInChI=1S/C17H19ClN2S/c1-11-10-13(8-9-14(11)17(19)21)20(3)12(2)15-6-4-5-7-16(15)18/h4-10,12H,1-3H3,(H2,19,21)
InChIKeyHTUSFDDDWOYSOO-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.48
Rot. Bonds4

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

4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide (PubChem CID 81269946) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
PubChem CID81269946
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)C(C)c2ccccc2Cl)ccc1C(N)=S
InChIInChI=1S/C17H19ClN2S/c1-11-10-13(8-9-14(11)17(19)21)20(3)12(2)15-6-4-5-7-16(15)18/h4-10,12H,1-3H3,(H2,19,21)
InChIKeyHTUSFDDDWOYSOO-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide (CID 81269946) is 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide is Cc1cc(N(C)C(C)c2ccccc2Cl)ccc1C(N)=S.
What is the InChIKey of 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
The InChIKey is HTUSFDDDWOYSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-11-10-13(8-9-14(11)17(19)21)20(3)12(2)15-6-4-5-7-16(15)18/h4-10,12H,1-3H3,(H2,19,21).
What are the key properties of 4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide?
4-[1-(2-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-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81269946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).