1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea

C16H21ClN2O2S — CID 18557199

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c(OC)cc1Cl
InChIInChI=1S/C16H21ClN2O2S/c1-20-14-8-13(15(21-2)7-11(14)17)19-16(22)18-12-6-9-3-4-10(12)5-9/h7-10,12H,3-6H2,1-2H3,(H2,18,19,22)/t9-,10-,12-/m1/s1
InChIKeyFZTKIEWUYBQEPA-CKYFFXLPSA-N
MW340.88 g/mol
LogP3.83
Rot. Bonds4

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

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea (PubChem CID 18557199) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
PubChem CID18557199
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c(OC)cc1Cl
InChIInChI=1S/C16H21ClN2O2S/c1-20-14-8-13(15(21-2)7-11(14)17)19-16(22)18-12-6-9-3-4-10(12)5-9/h7-10,12H,3-6H2,1-2H3,(H2,18,19,22)/t9-,10-,12-/m1/s1
InChIKeyFZTKIEWUYBQEPA-CKYFFXLPSA-N
XLogP3.83
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8787495
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 13471447
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea
CID 11919267
1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
CID 7944268
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
CID 11859384
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea (CID 18557199) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea is COc1cc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c(OC)cc1Cl.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
The InChIKey is FZTKIEWUYBQEPA-CKYFFXLPSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-20-14-8-13(15(21-2)7-11(14)17)19-16(22)18-12-6-9-3-4-10(12)5-9/h7-10,12H,3-6H2,1-2H3,(H2,18,19,22)/t9-,10-,12-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea has a molecular weight of 340.88 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 18557199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).