3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide

C13H19ClN2S — CID 62980396

IUPAC3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)C(C)c1ccccc1Cl
InChIInChI=1S/C13H19ClN2S/c1-9(8-13(15)17)16(3)10(2)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H2,15,17)
InChIKeyZDDWDLHNNINJQD-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.40
Rot. Bonds5

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

3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide (PubChem CID 62980396) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide
PubChem CID62980396
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)C(C)c1ccccc1Cl
InChIInChI=1S/C13H19ClN2S/c1-9(8-13(15)17)16(3)10(2)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H2,15,17)
InChIKeyZDDWDLHNNINJQD-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.40
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

methyl 3-[1-(2-chlorophenyl)ethyl-methylamino]butanoate
CID 62978673
4-amino-3-[1-(2-chlorophenyl)ethyl-methylamino]butanamide
CID 66427548
2-N-[1-(2-chlorophenyl)ethyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 63502805
1-(2-chlorophenyl)-N-ethyl-N-methylethanamine
CID 126986399
2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62986265
1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 62985590
2-N-[1-(2-chlorophenyl)ethyl]-1-N-cyclohexyl-2-N-methylpropane-1,2-diamine
CID 63501762
1-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62978499
2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine
CID 62978233
2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114882370
ethyl 4-[1-(2-chlorophenyl)ethyl-methylamino]-3-hydroxybutanoate
CID 82770188
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide?
The IUPAC name of 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide (CID 62980396) is 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide is CC(CC(N)=S)N(C)C(C)c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide?
The InChIKey is ZDDWDLHNNINJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-9(8-13(15)17)16(3)10(2)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H2,15,17).
What are the key properties of 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide?
3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide has a molecular weight of 270.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide is sourced from PubChem (CID 62980396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).