1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea

C15H18N2S — CID 138756934

IUPAC1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccccc1C1=CCCC1
InChIInChI=1S/C15H18N2S/c1-2-11-16-15(18)17-14-10-6-5-9-13(14)12-7-3-4-8-12/h2,5-7,9-10H,1,3-4,8,11H2,(H2,16,17,18)
InChIKeyHXMQOLQBYLWOEV-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.73
Rot. Bonds4

About 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea

1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea (PubChem CID 138756934) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea
PubChem CID138756934
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccccc1C1=CCCC1
InChIInChI=1S/C15H18N2S/c1-2-11-16-15(18)17-14-10-6-5-9-13(14)12-7-3-4-8-12/h2,5-7,9-10H,1,3-4,8,11H2,(H2,16,17,18)
InChIKeyHXMQOLQBYLWOEV-UHFFFAOYSA-N
XLogP3.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 8627871
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea
CID 4658357
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
CID 3883419
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-[2-(4-ethoxyphenoxy)phenyl]-3-prop-2-enylthiourea
CID 8660601
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8617762
1-(2,4-dimorpholin-4-ylphenyl)-3-prop-2-enylthiourea
CID 8654277

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea (CID 138756934) is 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccccc1C1=CCCC1.
What is the InChIKey of 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea?
The InChIKey is HXMQOLQBYLWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-2-11-16-15(18)17-14-10-6-5-9-13(14)12-7-3-4-8-12/h2,5-7,9-10H,1,3-4,8,11H2,(H2,16,17,18).
What are the key properties of 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea?
1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea has a molecular weight of 258.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopenten-1-yl)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 138756934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).