1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea

C13H16N2OS — CID 47511985

IUPAC1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2CC2)c1
InChIInChI=1S/C13H16N2OS/c1-2-8-16-12-5-3-4-11(9-12)15-13(17)14-10-6-7-10/h2-5,9-10H,1,6-8H2,(H2,14,15,17)
InChIKeyQODUYBLABNHUTB-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.70
Rot. Bonds5

About 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea

1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 47511985) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID47511985
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2CC2)c1
InChIInChI=1S/C13H16N2OS/c1-2-8-16-12-5-3-4-11(9-12)15-13(17)14-10-6-7-10/h2-5,9-10H,1,6-8H2,(H2,14,15,17)
InChIKeyQODUYBLABNHUTB-UHFFFAOYSA-N
XLogP2.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.70
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-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511963
1-(3-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642206
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
1-cyclopropyl-3-(3-phenoxyphenyl)thiourea
CID 115570462
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 54786717
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-(1-phenylpiperidin-4-yl)-3-(3-prop-2-enoxyphenyl)urea
CID 86837924
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100754975
1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 100771289
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea (CID 47511985) is 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NC2CC2)c1.
What is the InChIKey of 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is QODUYBLABNHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-8-16-12-5-3-4-11(9-12)15-13(17)14-10-6-7-10/h2-5,9-10H,1,6-8H2,(H2,14,15,17).
What are the key properties of 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea?
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 248.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 47511985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).