1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea

C17H24N2O3S — CID 13471447

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NC2CC3CCC2C3)cc(OC)c1OC
InChIInChI=1S/C17H24N2O3S/c1-20-14-8-12(9-15(21-2)16(14)22-3)18-17(23)19-13-7-10-4-5-11(13)6-10/h8-11,13H,4-7H2,1-3H3,(H2,18,19,23)
InChIKeyGZKCNWQKYAYGOK-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.19
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 13471447) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID13471447
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NC2CC3CCC2C3)cc(OC)c1OC
InChIInChI=1S/C17H24N2O3S/c1-20-14-8-12(9-15(21-2)16(14)22-3)18-17(23)19-13-7-10-4-5-11(13)6-10/h8-11,13H,4-7H2,1-3H3,(H2,18,19,23)
InChIKeyGZKCNWQKYAYGOK-UHFFFAOYSA-N
XLogP3.19
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
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
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 18557199
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 11914594
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6599122
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea
CID 11919267

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 13471447) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)NC2CC3CCC2C3)cc(OC)c1OC.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is GZKCNWQKYAYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-20-14-8-12(9-15(21-2)16(14)22-3)18-17(23)19-13-7-10-4-5-11(13)6-10/h8-11,13H,4-7H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 336.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 13471447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).