1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea

C13H18N2S2 — CID 19648710

IUPAC1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H18N2S2/c1-17-12-9-5-4-8-11(12)15-13(16)14-10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H2,14,15,16)
InChIKeyVLHZIBFEGSXYNR-UHFFFAOYSA-N
MW266.44 g/mol
LogP3.64
Rot. Bonds3

About 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea

1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea (PubChem CID 19648710) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea
PubChem CID19648710
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H18N2S2/c1-17-12-9-5-4-8-11(12)15-13(16)14-10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H2,14,15,16)
InChIKeyVLHZIBFEGSXYNR-UHFFFAOYSA-N
XLogP3.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea (CID 19648710) is 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea is CSc1ccccc1NC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea?
The InChIKey is VLHZIBFEGSXYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-17-12-9-5-4-8-11(12)15-13(16)14-10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H2,14,15,16).
What are the key properties of 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea?
1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea has a molecular weight of 266.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 19648710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).