1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea

C20H32N2S — CID 124836687

IUPAC1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
SMILESC[C@@H]1C[C@H](NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]32)CC(C)(C)C1
InChIInChI=1S/C20H32N2S/c1-12-7-14(11-20(2,3)10-12)21-19(23)22-18-9-13-8-17(18)16-6-4-5-15(13)16/h4,6,12-18H,5,7-11H2,1-3H3,(H2,21,22,23)/t12-,13-,14+,15-,16-,17+,18-/m1/s1
InChIKeyDZRCPDNBURVKIV-ZNLWFRPKSA-N
MW332.56 g/mol
LogP4.27
Rot. Bonds2

About 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea

1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea (PubChem CID 124836687) has the molecular formula C20H32N2S and a molecular weight of 332.56 g/mol. Its IUPAC name is 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
PubChem CID124836687
Molecular FormulaC20H32N2S
Molecular Weight332.56 g/mol
Exact Mass332.23
IUPAC Name1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
SMILESC[C@@H]1C[C@H](NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]32)CC(C)(C)C1
InChIInChI=1S/C20H32N2S/c1-12-7-14(11-20(2,3)10-12)21-19(23)22-18-9-13-8-17(18)16-6-4-5-15(13)16/h4,6,12-18H,5,7-11H2,1-3H3,(H2,21,22,23)/t12-,13-,14+,15-,16-,17+,18-/m1/s1
InChIKeyDZRCPDNBURVKIV-ZNLWFRPKSA-N
XLogP4.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 54.27
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-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 2803579
1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98080249
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080281
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080277
8-tricyclo[5.2.1.02,6]dec-4-enylthiourea
CID 2803167
[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98083241
1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98080246
1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136854289
1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652677
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228
1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 137240604

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea?
The IUPAC name of 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) is 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea is C[C@@H]1C[C@H](NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]32)CC(C)(C)C1.
What is the InChIKey of 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea?
The InChIKey is DZRCPDNBURVKIV-ZNLWFRPKSA-N. The full InChI is InChI=1S/C20H32N2S/c1-12-7-14(11-20(2,3)10-12)21-19(23)22-18-9-13-8-17(18)16-6-4-5-15(13)16/h4,6,12-18H,5,7-11H2,1-3H3,(H2,21,22,23)/t12-,13-,14+,15-,16-,17+,18-/m1/s1.
What are the key properties of 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea?
1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea has a molecular weight of 332.56 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea is sourced from PubChem (CID 124836687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).