1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea

C14H20N2OS — CID 891888

IUPAC1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CCCC2)cc1
InChIInChI=1S/C14H20N2OS/c1-17-13-8-6-11(7-9-13)10-15-14(18)16-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3,(H2,15,16,18)
InChIKeyCVXLPSXZPALUPH-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.60
Rot. Bonds4

About 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea

1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 891888) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID891888
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC2CCCC2)cc1
InChIInChI=1S/C14H20N2OS/c1-17-13-8-6-11(7-9-13)10-15-14(18)16-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3,(H2,15,16,18)
InChIKeyCVXLPSXZPALUPH-UHFFFAOYSA-N
XLogP2.60
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.60
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-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea (CID 891888) is 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NC2CCCC2)cc1.
What is the InChIKey of 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is CVXLPSXZPALUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-17-13-8-6-11(7-9-13)10-15-14(18)16-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3,(H2,15,16,18).
What are the key properties of 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea?
1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 264.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 891888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).