1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea

C13H17FN2S — CID 19679937

IUPAC1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCc1cc(F)ccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17FN2S/c1-9-8-10(14)6-7-12(9)16-13(17)15-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H2,15,16,17)
InChIKeyVTWYPXQHBYELIH-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.36
Rot. Bonds2

About 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea

1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea (PubChem CID 19679937) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea
PubChem CID19679937
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea
SMILESCc1cc(F)ccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17FN2S/c1-9-8-10(14)6-7-12(9)16-13(17)15-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H2,15,16,17)
InChIKeyVTWYPXQHBYELIH-UHFFFAOYSA-N
XLogP3.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea (CID 19679937) is 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea is Cc1cc(F)ccc1NC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea?
The InChIKey is VTWYPXQHBYELIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-9-8-10(14)6-7-12(9)16-13(17)15-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3,(H2,15,16,17).
What are the key properties of 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea?
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea has a molecular weight of 252.36 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(4-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 19679937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).