1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea

C14H20N2O2S — CID 800388

IUPAC1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCCC2)c(OC)c1
InChIInChI=1S/C14H20N2O2S/c1-17-11-7-8-12(13(9-11)18-2)16-14(19)15-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H2,15,16,19)
InChIKeyPJUOLAXAWXWNRY-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.93
Rot. Bonds4

About 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea

1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 800388) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID800388
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CCCC2)c(OC)c1
InChIInChI=1S/C14H20N2O2S/c1-17-11-7-8-12(13(9-11)18-2)16-14(19)15-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H2,15,16,19)
InChIKeyPJUOLAXAWXWNRY-UHFFFAOYSA-N
XLogP2.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea (CID 800388) is 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NC2CCCC2)c(OC)c1.
What is the InChIKey of 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is PJUOLAXAWXWNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-17-11-7-8-12(13(9-11)18-2)16-14(19)15-10-5-3-4-6-10/h7-10H,3-6H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea?
1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 280.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 800388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).