1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea

C14H21N3S2 — CID 14024843

IUPAC1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea
SMILESS=C(NCCSCc1ccccn1)NC1CCCC1
InChIInChI=1S/C14H21N3S2/c18-14(17-12-5-1-2-6-12)16-9-10-19-11-13-7-3-4-8-15-13/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,16,17,18)
InChIKeyYAILNUSXBIBIKF-UHFFFAOYSA-N
MW295.48 g/mol
LogP2.72
Rot. Bonds6

About 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea

1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 14024843) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea
PubChem CID14024843
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC Name1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea
SMILESS=C(NCCSCc1ccccn1)NC1CCCC1
InChIInChI=1S/C14H21N3S2/c18-14(17-12-5-1-2-6-12)16-9-10-19-11-13-7-3-4-8-15-13/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,16,17,18)
InChIKeyYAILNUSXBIBIKF-UHFFFAOYSA-N
XLogP2.72
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
1-cyclopentyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572605
1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9094657
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
1-cyclopentyl-3-(3,3-diphenylpropyl)thiourea
CID 892266
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
2-nitro-1-N,1-N'-bis[2-(pyridin-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 21435077
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119591649
1-cyclopentyl-3-(3-pyridin-2-ylpropyl)urea
CID 110661120
N-(2-amino-1-cyclohexylethyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119591648

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea (CID 14024843) is 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea is S=C(NCCSCc1ccccn1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is YAILNUSXBIBIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c18-14(17-12-5-1-2-6-12)16-9-10-19-11-13-7-3-4-8-15-13/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,16,17,18).
What are the key properties of 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea?
1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 295.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 14024843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).