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

C21H22N2O2S — CID 11919267

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea
SMILESCOc1cc2c(cc1NC(=S)N[C@@H]1C[C@H]3CC[C@@H]1C3)oc1ccccc12
InChIInChI=1S/C21H22N2O2S/c1-24-20-10-15-14-4-2-3-5-18(14)25-19(15)11-17(20)23-21(26)22-16-9-12-6-7-13(16)8-12/h2-5,10-13,16H,6-9H2,1H3,(H2,22,23,26)/t12-,13+,16+/m0/s1
InChIKeyXULRFDLTHLVGPO-WOSRLPQWSA-N
MW366.49 g/mol
LogP5.07
Rot. Bonds3

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea (PubChem CID 11919267) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea
PubChem CID11919267
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea
SMILESCOc1cc2c(cc1NC(=S)N[C@@H]1C[C@H]3CC[C@@H]1C3)oc1ccccc12
InChIInChI=1S/C21H22N2O2S/c1-24-20-10-15-14-4-2-3-5-18(14)25-19(15)11-17(20)23-21(26)22-16-9-12-6-7-13(16)8-12/h2-5,10-13,16H,6-9H2,1H3,(H2,22,23,26)/t12-,13+,16+/m0/s1
InChIKeyXULRFDLTHLVGPO-WOSRLPQWSA-N
XLogP5.07
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.07
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-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 18557199
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916632
1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea
CID 17267872
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 13471447
1-(2-methoxydibenzofuran-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 8627344
1-(2-methoxydibenzofuran-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 23823921
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
CID 11859384
3,5-dimethoxy-N-[(2-methoxydibenzofuran-3-yl)carbamothioyl]benzamide
CID 3762695
2-(1-adamantyl)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 5144773

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea (CID 11919267) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea is COc1cc2c(cc1NC(=S)N[C@@H]1C[C@H]3CC[C@@H]1C3)oc1ccccc12.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea?
The InChIKey is XULRFDLTHLVGPO-WOSRLPQWSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-24-20-10-15-14-4-2-3-5-18(14)25-19(15)11-17(20)23-21(26)22-16-9-12-6-7-13(16)8-12/h2-5,10-13,16H,6-9H2,1H3,(H2,22,23,26)/t12-,13+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea has a molecular weight of 366.49 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxydibenzofuran-3-yl)thiourea is sourced from PubChem (CID 11919267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).