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

C16H23N3O2S — CID 971187

IUPAC1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCC(=O)NNC(=S)NC2CCCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-21-14-9-6-12(7-10-14)8-11-15(20)18-19-16(22)17-13-4-2-3-5-13/h6-7,9-10,13H,2-5,8,11H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyDWCTVORJDNQEMT-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.07
Rot. Bonds5

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

1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea (PubChem CID 971187) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
PubChem CID971187
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCC(=O)NNC(=S)NC2CCCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-21-14-9-6-12(7-10-14)8-11-15(20)18-19-16(22)17-13-4-2-3-5-13/h6-7,9-10,13H,2-5,8,11H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyDWCTVORJDNQEMT-UHFFFAOYSA-N
XLogP2.07
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea (CID 971187) is 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea is COc1ccc(CCC(=O)NNC(=S)NC2CCCC2)cc1.
What is the InChIKey of 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The InChIKey is DWCTVORJDNQEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-21-14-9-6-12(7-10-14)8-11-15(20)18-19-16(22)17-13-4-2-3-5-13/h6-7,9-10,13H,2-5,8,11H2,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea is sourced from PubChem (CID 971187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).