3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C16H23N3OS — CID 98083170

IUPAC3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESN#CCCN(C[C@@H]1CCCO1)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H23N3OS/c17-6-2-7-19(11-14-3-1-8-20-14)16(21)18-15-10-12-4-5-13(15)9-12/h4-5,12-15H,1-3,7-11H2,(H,18,21)/t12-,13-,14-,15+/m0/s1
InChIKeyQDRYAODTKJDCNU-ZQDZILKHSA-N
MW305.45 g/mol
LogP2.22
Rot. Bonds5

About 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 98083170) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID98083170
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESN#CCCN(C[C@@H]1CCCO1)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H23N3OS/c17-6-2-7-19(11-14-3-1-8-20-14)16(21)18-15-10-12-4-5-13(15)9-12/h4-5,12-15H,1-3,7-11H2,(H,18,21)/t12-,13-,14-,15+/m0/s1
InChIKeyQDRYAODTKJDCNU-ZQDZILKHSA-N
XLogP2.22
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3856448
3-cyclopropyl-1-ethyl-1-(oxolan-2-ylmethyl)thiourea
CID 115594267
1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
CID 4991341
3-[(2S)-oxolan-2-yl]propanenitrile
CID 129367969
3-[methyl(oxan-2-ylmethyl)amino]propanenitrile
CID 43403608
N-(2-cyanoethyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 140516053
1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
CID 3759520
3-cyclopropyl-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 9284117
N-(2-cyanoethyl)-N-(2-methylpropyl)-3-(oxolan-2-yl)propanamide
CID 62735321
4-cyano-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 77095173
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 115536657

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 98083170) is 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is N#CCCN(C[C@@H]1CCCO1)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is QDRYAODTKJDCNU-ZQDZILKHSA-N. The full InChI is InChI=1S/C16H23N3OS/c17-6-2-7-19(11-14-3-1-8-20-14)16(21)18-15-10-12-4-5-13(15)9-12/h4-5,12-15H,1-3,7-11H2,(H,18,21)/t12-,13-,14-,15+/m0/s1.
What are the key properties of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 98083170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).