3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide

C14H23N3S — CID 11777650

IUPAC3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide
SMILESS=C(CCC1CCCC1)NCCCc1cnc[nH]1
InChIInChI=1S/C14H23N3S/c18-14(8-7-12-4-1-2-5-12)16-9-3-6-13-10-15-11-17-13/h10-12H,1-9H2,(H,15,17)(H,16,18)
InChIKeyZIDDVPSQYNBERU-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.23
Rot. Bonds7

About 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide

3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide (PubChem CID 11777650) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide
PubChem CID11777650
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide
SMILESS=C(CCC1CCCC1)NCCCc1cnc[nH]1
InChIInChI=1S/C14H23N3S/c18-14(8-7-12-4-1-2-5-12)16-9-3-6-13-10-15-11-17-13/h10-12H,1-9H2,(H,15,17)(H,16,18)
InChIKeyZIDDVPSQYNBERU-UHFFFAOYSA-N
XLogP3.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide?
The IUPAC name of 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide (CID 11777650) is 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide.
What is the SMILES notation for 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide?
The canonical SMILES for 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide is S=C(CCC1CCCC1)NCCCc1cnc[nH]1.
What is the InChIKey of 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide?
The InChIKey is ZIDDVPSQYNBERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c18-14(8-7-12-4-1-2-5-12)16-9-3-6-13-10-15-11-17-13/h10-12H,1-9H2,(H,15,17)(H,16,18).
What are the key properties of 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide?
3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide has a molecular weight of 265.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide is sourced from PubChem (CID 11777650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).