1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea

C14H19ClN2S — CID 891637

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea
SMILESS=C(NCCc1ccc(Cl)cc1)NC1CCCC1
InChIInChI=1S/C14H19ClN2S/c15-12-7-5-11(6-8-12)9-10-16-14(18)17-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H2,16,17,18)
InChIKeyCFVBMPLWDGWVOY-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea

1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea (PubChem CID 891637) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea
PubChem CID891637
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea
SMILESS=C(NCCc1ccc(Cl)cc1)NC1CCCC1
InChIInChI=1S/C14H19ClN2S/c15-12-7-5-11(6-8-12)9-10-16-14(18)17-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H2,16,17,18)
InChIKeyCFVBMPLWDGWVOY-UHFFFAOYSA-N
XLogP3.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.29
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-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea (CID 891637) is 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea is S=C(NCCc1ccc(Cl)cc1)NC1CCCC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea?
The InChIKey is CFVBMPLWDGWVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c15-12-7-5-11(6-8-12)9-10-16-14(18)17-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H2,16,17,18).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea?
1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea has a molecular weight of 282.84 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-cyclopentylthiourea is sourced from PubChem (CID 891637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).