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

C20H34N2S — CID 7189055

IUPAC1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
SMILESS=C(NC1CCCCCCCCCCC1)N[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H34N2S/c23-20(22-19-15-16-12-13-17(19)14-16)21-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-13,16-19H,1-11,14-15H2,(H2,21,22,23)/t16-,17-,19+/m1/s1
InChIKeyPWSUGUCXRNRBFZ-LMMKCTJWSA-N
MW334.57 g/mol
LogP5.09
Rot. Bonds2

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

1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea (PubChem CID 7189055) has the molecular formula C20H34N2S and a molecular weight of 334.57 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
PubChem CID7189055
Molecular FormulaC20H34N2S
Molecular Weight334.57 g/mol
Exact Mass334.24
IUPAC Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
SMILESS=C(NC1CCCCCCCCCCC1)N[C@H]1C[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H34N2S/c23-20(22-19-15-16-12-13-17(19)14-16)21-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-13,16-19H,1-11,14-15H2,(H2,21,22,23)/t16-,17-,19+/m1/s1
InChIKeyPWSUGUCXRNRBFZ-LMMKCTJWSA-N
XLogP5.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 55.09
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'}

Analyze 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
1-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylamino]thiourea
CID 99719772
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
(1R,4R)-N-cyclopentylbicyclo[2.2.1]hept-5-en-2-amine
CID 130917733
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
N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
CID 4233369
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
CID 98080335
1-cycloheptyl-3-(2-methylcyclohexyl)thiourea
CID 43384781
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
CID 11888785

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea?
The IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea (CID 7189055) is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea.
What is the SMILES notation for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea?
The canonical SMILES for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea is S=C(NC1CCCCCCCCCCC1)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-cyclododecylthiourea?
The InChIKey is PWSUGUCXRNRBFZ-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H34N2S/c23-20(22-19-15-16-12-13-17(19)14-16)21-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-13,16-19H,1-11,14-15H2,(H2,21,22,23)/t16-,17-,19+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea?
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea has a molecular weight of 334.57 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 1 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-cyclododecylthiourea is sourced from PubChem (CID 7189055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).