3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea

C29H40N2O2S — CID 100805966

IUPAC3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2CN(C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=S)Nc1ccccc1
InChIInChI=1S/C29H40N2O2S/c1-26(2)21-12-14-28(26,5)23(32)19(21)16-31(25(34)30-18-10-8-7-9-11-18)17-20-22-13-15-29(6,24(20)33)27(22,3)4/h7-11,19-22H,12-17H2,1-6H3,(H,30,34)/t19-,20+,21-,22+,28-,29-/m1/s1
InChIKeyHCUKIAODHHOVII-UWVDOUKLSA-N
MW480.72 g/mol
LogP5.97
Rot. Bonds5

About 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea

3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea (PubChem CID 100805966) has the molecular formula C29H40N2O2S and a molecular weight of 480.72 g/mol. Its IUPAC name is 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea.

Molecular Properties

Compound Name3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea
PubChem CID100805966
Molecular FormulaC29H40N2O2S
Molecular Weight480.72 g/mol
Exact Mass480.28
IUPAC Name3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2CN(C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=S)Nc1ccccc1
InChIInChI=1S/C29H40N2O2S/c1-26(2)21-12-14-28(26,5)23(32)19(21)16-31(25(34)30-18-10-8-7-9-11-18)17-20-22-13-15-29(6,24(20)33)27(22,3)4/h7-11,19-22H,12-17H2,1-6H3,(H,30,34)/t19-,20+,21-,22+,28-,29-/m1/s1
InChIKeyHCUKIAODHHOVII-UWVDOUKLSA-N
XLogP5.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea 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

3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea
CID 124767878
N-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-N-[[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]benzamide
CID 124767976
N-(4-methylphenyl)-2-[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124527951
(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
(1R,3S,4R)-1,7,7-trimethyl-3-[[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylamino]methyl]bicyclo[2.2.1]heptan-2-one
CID 98102336
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 7054562
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 99959432
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
(1R,3R,4R)-1,7,7-trimethyl-3-propylbicyclo[2.2.1]heptan-2-one
CID 7053598

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea?
The IUPAC name of 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea (CID 100805966) is 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea.
What is the SMILES notation for 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea?
The canonical SMILES for 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea is CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2CN(C[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)C(=S)Nc1ccccc1.
What is the InChIKey of 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea?
The InChIKey is HCUKIAODHHOVII-UWVDOUKLSA-N. The full InChI is InChI=1S/C29H40N2O2S/c1-26(2)21-12-14-28(26,5)23(32)19(21)16-31(25(34)30-18-10-8-7-9-11-18)17-20-22-13-15-29(6,24(20)33)27(22,3)4/h7-11,19-22H,12-17H2,1-6H3,(H,30,34)/t19-,20+,21-,22+,28-,29-/m1/s1.
What are the key properties of 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea?
3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea has a molecular weight of 480.72 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[[(1R,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]-1-[[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]thiourea is sourced from PubChem (CID 100805966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).