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

C28H28N2OS — CID 99936953

IUPAC1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea
SMILESO[C@](Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)N[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C28H28N2OS/c31-28(23-11-5-2-6-12-23,19-20-9-3-1-4-10-20)24-13-7-8-14-25(24)29-27(32)30-26-18-21-15-16-22(26)17-21/h1-16,21-22,26,31H,17-19H2,(H2,29,30,32)/t21-,22-,26+,28-/m1/s1
InChIKeyDIKYUFRGYDCKDG-YXFSXQOZSA-N
MW440.61 g/mol
LogP5.42
Rot. Bonds6

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

1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea (PubChem CID 99936953) has the molecular formula C28H28N2OS and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea
PubChem CID99936953
Molecular FormulaC28H28N2OS
Molecular Weight440.61 g/mol
Exact Mass440.19
IUPAC Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea
SMILESO[C@](Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)N[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C28H28N2OS/c31-28(23-11-5-2-6-12-23,19-20-9-3-1-4-10-20)24-13-7-8-14-25(24)29-27(32)30-26-18-21-15-16-22(26)17-21/h1-16,21-22,26,31H,17-19H2,(H2,29,30,32)/t21-,22-,26+,28-/m1/s1
InChIKeyDIKYUFRGYDCKDG-YXFSXQOZSA-N
XLogP5.42
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.42
H-Bond Donors ≤ 53
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-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
CID 99935997
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
CID 51378148
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2809373
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea
CID 98080271
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 99936010
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 11859389
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
CID 21409353
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
CID 11888785
1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
CID 98080335
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea?
The IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea (CID 99936953) is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea?
The canonical SMILES for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea is O[C@](Cc1ccccc1)(c1ccccc1)c1ccccc1NC(=S)N[C@H]1C[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea?
The InChIKey is DIKYUFRGYDCKDG-YXFSXQOZSA-N. The full InChI is InChI=1S/C28H28N2OS/c31-28(23-11-5-2-6-12-23,19-20-9-3-1-4-10-20)24-13-7-8-14-25(24)29-27(32)30-26-18-21-15-16-22(26)17-21/h1-16,21-22,26,31H,17-19H2,(H2,29,30,32)/t21-,22-,26+,28-/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea?
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea has a molecular weight of 440.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea is sourced from PubChem (CID 99936953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).