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

C17H28N2S — CID 98080281

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
SMILESC[C@@H]1C[C@@H](NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)CC(C)(C)C1
InChIInChI=1S/C17H28N2S/c1-11-6-14(10-17(2,3)9-11)18-16(20)19-15-8-12-4-5-13(15)7-12/h4-5,11-15H,6-10H2,1-3H3,(H2,18,19,20)/t11-,12+,13+,14-,15-/m1/s1
InChIKeyQYTZDQJSDAFAGU-GZBLMMOJSA-N
MW292.49 g/mol
LogP3.63
Rot. Bonds2

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea (PubChem CID 98080281) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
PubChem CID98080281
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
SMILESC[C@@H]1C[C@@H](NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)CC(C)(C)C1
InChIInChI=1S/C17H28N2S/c1-11-6-14(10-17(2,3)9-11)18-16(20)19-15-8-12-4-5-13(15)7-12/h4-5,11-15H,6-10H2,1-3H3,(H2,18,19,20)/t11-,12+,13+,14-,15-/m1/s1
InChIKeyQYTZDQJSDAFAGU-GZBLMMOJSA-N
XLogP3.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080277
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
CID 7189055
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 2803579
1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 124836687
1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
CID 11889411
1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652677
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
CID 98080335
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea (CID 98080281) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea is C[C@@H]1C[C@@H](NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)CC(C)(C)C1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea?
The InChIKey is QYTZDQJSDAFAGU-GZBLMMOJSA-N. The full InChI is InChI=1S/C17H28N2S/c1-11-6-14(10-17(2,3)9-11)18-16(20)19-15-8-12-4-5-13(15)7-12/h4-5,11-15H,6-10H2,1-3H3,(H2,18,19,20)/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea has a molecular weight of 292.49 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea is sourced from PubChem (CID 98080281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).