1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea

C17H22N2OS — CID 125044895

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H22N2OS/c1-2-9-20-15-7-5-14(6-8-15)18-17(21)19-16-11-12-3-4-13(16)10-12/h2,5-8,12-13,16H,1,3-4,9-11H2,(H2,18,19,21)/t12-,13-,16-/m0/s1
InChIKeyLSIDJNFIXLYFOE-XEZPLFJOSA-N
MW302.44 g/mol
LogP3.73
Rot. Bonds5

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 125044895) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID125044895
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C17H22N2OS/c1-2-9-20-15-7-5-14(6-8-15)18-17(21)19-16-11-12-3-4-13(16)10-12/h2,5-8,12-13,16H,1,3-4,9-11H2,(H2,18,19,21)/t12-,13-,16-/m0/s1
InChIKeyLSIDJNFIXLYFOE-XEZPLFJOSA-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-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511963
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100754975
1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 10400491
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 125044895) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is LSIDJNFIXLYFOE-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-9-20-15-7-5-14(6-8-15)18-17(21)19-16-11-12-3-4-13(16)10-12/h2,5-8,12-13,16H,1,3-4,9-11H2,(H2,18,19,21)/t12-,13-,16-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 125044895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).