3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine

C12H20N2S2 — CID 115684406

IUPAC3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine
SMILESCC1CCC(NCCCSc2nccs2)C1
InChIInChI=1S/C12H20N2S2/c1-10-3-4-11(9-10)13-5-2-7-15-12-14-6-8-16-12/h6,8,10-11,13H,2-5,7,9H2,1H3
InChIKeyPJUULIHJRNOJCQ-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.40
Rot. Bonds6

About 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine

3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine (PubChem CID 115684406) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine
PubChem CID115684406
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine
SMILESCC1CCC(NCCCSc2nccs2)C1
InChIInChI=1S/C12H20N2S2/c1-10-3-4-11(9-10)13-5-2-7-15-12-14-6-8-16-12/h6,8,10-11,13H,2-5,7,9H2,1H3
InChIKeyPJUULIHJRNOJCQ-UHFFFAOYSA-N
XLogP3.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine?
The IUPAC name of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine (CID 115684406) is 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine.
What is the SMILES notation for 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine?
The canonical SMILES for 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine is CC1CCC(NCCCSc2nccs2)C1.
What is the InChIKey of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine?
The InChIKey is PJUULIHJRNOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-10-3-4-11(9-10)13-5-2-7-15-12-14-6-8-16-12/h6,8,10-11,13H,2-5,7,9H2,1H3.
What are the key properties of 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine?
3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine has a molecular weight of 256.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine is sourced from PubChem (CID 115684406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).