1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea

C16H22N2OS — CID 11859384

IUPAC1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H22N2OS/c1-2-19-15-6-4-3-5-13(15)17-16(20)18-14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H2,17,18,20)/t11-,12+,14-/m1/s1
InChIKeyAIWJTJUBCUJDJF-MBNYWOFBSA-N
MW290.43 g/mol
LogP3.56
Rot. Bonds4

About 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea

1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 11859384) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID11859384
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H22N2OS/c1-2-19-15-6-4-3-5-13(15)17-16(20)18-14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H2,17,18,20)/t11-,12+,14-/m1/s1
InChIKeyAIWJTJUBCUJDJF-MBNYWOFBSA-N
XLogP3.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(2-ethoxyphenyl)thiourea
CID 19650473
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
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-ethoxyphenyl)thiourea
CID 3723161
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
N-(2-propoxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 63426599
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea
CID 98606763
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea
CID 11919267
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea (CID 11859384) is 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is AIWJTJUBCUJDJF-MBNYWOFBSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-19-15-6-4-3-5-13(15)17-16(20)18-14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H2,17,18,20)/t11-,12+,14-/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea?
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 290.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 11859384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).