3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea

C19H28N2O2S — CID 98606974

IUPAC3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C19H28N2O2S/c1-4-23-17-8-6-14(11-18(17)22-3)12-21(2)19(24)20-16-10-13-5-7-15(16)9-13/h6,8,11,13,15-16H,4-5,7,9-10,12H2,1-3H3,(H,20,24)/t13-,15-,16+/m0/s1
InChIKeyXEDMIMPSAZSBGB-CWRNSKLLSA-N
MW348.51 g/mol
LogP3.59
Rot. Bonds6

About 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea

3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 98606974) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID98606974
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(CN(C)C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C19H28N2O2S/c1-4-23-17-8-6-14(11-18(17)22-3)12-21(2)19(24)20-16-10-13-5-7-15(16)9-13/h6,8,11,13,15-16H,4-5,7,9-10,12H2,1-3H3,(H,20,24)/t13-,15-,16+/m0/s1
InChIKeyXEDMIMPSAZSBGB-CWRNSKLLSA-N
XLogP3.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
CID 42913243
3-(2,3-dimethylphenyl)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea
CID 8680216
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769560
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
N-cyclopropyl-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 31691063
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 125049354
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 21456074
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 5043187
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 99939683

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea (CID 98606974) is 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea is CCOc1ccc(CN(C)C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC.
What is the InChIKey of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is XEDMIMPSAZSBGB-CWRNSKLLSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-4-23-17-8-6-14(11-18(17)22-3)12-21(2)19(24)20-16-10-13-5-7-15(16)9-13/h6,8,11,13,15-16H,4-5,7,9-10,12H2,1-3H3,(H,20,24)/t13-,15-,16+/m0/s1.
What are the key properties of 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea?
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 348.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 98606974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).