1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea

C16H22N2OS — CID 100593582

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C16H22N2OS/c1-2-19-14-5-3-4-13(10-14)17-16(20)18-15-9-11-6-7-12(15)8-11/h3-5,10-12,15H,2,6-9H2,1H3,(H2,17,18,20)/t11-,12-,15+/m1/s1
InChIKeyKPHHIKZKAGKNGZ-JMSVASOKSA-N
MW290.43 g/mol
LogP3.56
Rot. Bonds4

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

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea (PubChem CID 100593582) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
PubChem CID100593582
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C16H22N2OS/c1-2-19-14-5-3-4-13(10-14)17-16(20)18-15-9-11-6-7-12(15)8-11/h3-5,10-12,15H,2,6-9H2,1H3,(H2,17,18,20)/t11-,12-,15+/m1/s1
InChIKeyKPHHIKZKAGKNGZ-JMSVASOKSA-N
XLogP3.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511963
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
CID 11859384
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-(diethylsulfamoyl)phenyl]thiourea
CID 7939340
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea (CID 100593582) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea is CCOc1cccc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)c1.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea?
The InChIKey is KPHHIKZKAGKNGZ-JMSVASOKSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-19-14-5-3-4-13(10-14)17-16(20)18-15-9-11-6-7-12(15)8-11/h3-5,10-12,15H,2,6-9H2,1H3,(H2,17,18,20)/t11-,12-,15+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea has a molecular weight of 290.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea is sourced from PubChem (CID 100593582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).