1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea

C16H20N2OS — CID 11888785

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N[C@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H20N2OS/c1-2-19-14-7-5-13(6-8-14)17-16(20)18-15-10-11-3-4-12(15)9-11/h3-8,11-12,15H,2,9-10H2,1H3,(H2,17,18,20)/t11-,12+,15+/m1/s1
InChIKeyDHJQJLYTNQBDQZ-XUJVJEKNSA-N
MW288.42 g/mol
LogP3.34
Rot. Bonds4

About 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea

1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 11888785) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID11888785
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N[C@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H20N2OS/c1-2-19-14-7-5-13(6-8-14)17-16(20)18-15-10-11-3-4-12(15)9-11/h3-8,11-12,15H,2,9-10H2,1H3,(H2,17,18,20)/t11-,12+,15+/m1/s1
InChIKeyDHJQJLYTNQBDQZ-XUJVJEKNSA-N
XLogP3.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.34
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]hept-5-enyl)-3-pyridin-4-ylthiourea
CID 21409353
1-(4-ethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 7941815
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
CID 2890490
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane
CID 173293068
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 11859389
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea (CID 11888785) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N[C@H]2C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is DHJQJLYTNQBDQZ-XUJVJEKNSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-2-19-14-7-5-13(6-8-14)17-16(20)18-15-10-11-3-4-12(15)9-11/h3-8,11-12,15H,2,9-10H2,1H3,(H2,17,18,20)/t11-,12+,15+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 288.42 g/mol, XLogP of 3.34, 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]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 11888785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).