1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea

C17H22N2OS — CID 47511963

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2CC3CCC2C3)c1
InChIInChI=1S/C17H22N2OS/c1-2-8-20-15-5-3-4-14(11-15)18-17(21)19-16-10-12-6-7-13(16)9-12/h2-5,11-13,16H,1,6-10H2,(H2,18,19,21)
InChIKeyRDYGKCAXLSLMQZ-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.73
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 47511963) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID47511963
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2CC3CCC2C3)c1
InChIInChI=1S/C17H22N2OS/c1-2-8-20-15-5-3-4-14(11-15)18-17(21)19-16-10-12-6-7-13(16)9-12/h2-5,11-13,16H,1,6-10H2,(H2,18,19,21)
InChIKeyRDYGKCAXLSLMQZ-UHFFFAOYSA-N
XLogP3.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.73
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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(3-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642206
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea (CID 47511963) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NC2CC3CCC2C3)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is RDYGKCAXLSLMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-8-20-15-5-3-4-14(11-15)18-17(21)19-16-10-12-6-7-13(16)9-12/h2-5,11-13,16H,1,6-10H2,(H2,18,19,21).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 302.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 47511963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).