1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine

C15H20ClN3S — CID 79760892

IUPAC1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine
SMILESCCn1ccnc1CC(CSc1cccc(Cl)c1)NC
InChIInChI=1S/C15H20ClN3S/c1-3-19-8-7-18-15(19)10-13(17-2)11-20-14-6-4-5-12(16)9-14/h4-9,13,17H,3,10-11H2,1-2H3
InChIKeyIVCBVYBYINSQQE-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.48
Rot. Bonds7

About 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine

1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine (PubChem CID 79760892) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine
PubChem CID79760892
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine
SMILESCCn1ccnc1CC(CSc1cccc(Cl)c1)NC
InChIInChI=1S/C15H20ClN3S/c1-3-19-8-7-18-15(19)10-13(17-2)11-20-14-6-4-5-12(16)9-14/h4-9,13,17H,3,10-11H2,1-2H3
InChIKeyIVCBVYBYINSQQE-UHFFFAOYSA-N
XLogP3.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine
CID 79760889
N-ethyl-1-(1-ethylimidazol-2-yl)-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 79752662
1-(4-chlorophenyl)sulfanyl-N-methyl-3-(1-propylimidazol-2-yl)propan-2-amine
CID 79752060
1-(4-chlorophenyl)-3-(3-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66146432
1-(3-chlorophenyl)sulfanyl-3-(furan-2-yl)-N-methylpropan-2-amine
CID 83176064
1-(3-chlorophenyl)sulfanyl-3-(2,6-difluorophenyl)-N-methylpropan-2-amine
CID 114932219
1-(3-chlorophenyl)sulfanyl-3-(2,5-dimethylphenyl)-N-methylpropan-2-amine
CID 66145796
1-(2-chloro-3-fluorophenyl)-3-(3-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 115983844
1-(3-chlorophenyl)sulfanyl-3-(2-fluorophenyl)-N-methylpropan-2-amine
CID 66145791
1-(1-ethylimidazol-2-yl)-3-phenylsulfanylpropan-2-ol
CID 79752865
1-(3-chlorophenyl)sulfanylbutan-2-ylhydrazine
CID 105237904
1-(2-chloro-6-fluorophenyl)-3-(3-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66147469

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine (CID 79760892) is 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine is CCn1ccnc1CC(CSc1cccc(Cl)c1)NC.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine?
The InChIKey is IVCBVYBYINSQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-3-19-8-7-18-15(19)10-13(17-2)11-20-14-6-4-5-12(16)9-14/h4-9,13,17H,3,10-11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine?
1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine has a molecular weight of 309.87 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-(1-ethylimidazol-2-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 79760892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).