1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea

C23H28N2OS — CID 100771317

IUPAC1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c1
InChIInChI=1S/C23H28N2OS/c1-2-17-26-21-12-8-11-20(18-21)24-22(27)25-23(14-6-7-15-23)16-13-19-9-4-3-5-10-19/h2-5,8-12,18H,1,6-7,13-17H2,(H2,24,25,27)
InChIKeyBAUWSVVVIDSWTB-UHFFFAOYSA-N
MW380.56 g/mol
LogP5.48
Rot. Bonds8

About 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100771317) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100771317
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c1
InChIInChI=1S/C23H28N2OS/c1-2-17-26-21-12-8-11-20(18-21)24-22(27)25-23(14-6-7-15-23)16-13-19-9-4-3-5-10-19/h2-5,8-12,18H,1,6-7,13-17H2,(H2,24,25,27)
InChIKeyBAUWSVVVIDSWTB-UHFFFAOYSA-N
XLogP5.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 100771289
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100764895
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100771317) is 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c1.
What is the InChIKey of 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is BAUWSVVVIDSWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-2-17-26-21-12-8-11-20(18-21)24-22(27)25-23(14-6-7-15-23)16-13-19-9-4-3-5-10-19/h2-5,8-12,18H,1,6-7,13-17H2,(H2,24,25,27).
What are the key properties of 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 380.56 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100771317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).