3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine

C12H21N3S — CID 103702404

IUPAC3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine
SMILESCCSC1CCC(NCc2cncn2C)C1
InChIInChI=1S/C12H21N3S/c1-3-16-12-5-4-10(6-12)14-8-11-7-13-9-15(11)2/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyIVERGROKAYWMJI-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.18
Rot. Bonds5

About 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine

3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine (PubChem CID 103702404) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine
PubChem CID103702404
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine
SMILESCCSC1CCC(NCc2cncn2C)C1
InChIInChI=1S/C12H21N3S/c1-3-16-12-5-4-10(6-12)14-8-11-7-13-9-15(11)2/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyIVERGROKAYWMJI-UHFFFAOYSA-N
XLogP2.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine?
The IUPAC name of 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine (CID 103702404) is 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine?
The canonical SMILES for 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine is CCSC1CCC(NCc2cncn2C)C1.
What is the InChIKey of 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine?
The InChIKey is IVERGROKAYWMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-16-12-5-4-10(6-12)14-8-11-7-13-9-15(11)2/h7,9-10,12,14H,3-6,8H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine?
3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 103702404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).