1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea

C21H26N2O2S — CID 4983578

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccco2)CC2CC=CCC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-2-24-19-12-10-18(11-13-19)22-21(26)23(16-20-9-6-14-25-20)15-17-7-4-3-5-8-17/h3-4,6,9-14,17H,2,5,7-8,15-16H2,1H3,(H,22,26)
InChIKeyHWIPQHGIOUMLSH-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.23
Rot. Bonds7

About 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea

1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 4983578) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
PubChem CID4983578
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccco2)CC2CC=CCC2)cc1
InChIInChI=1S/C21H26N2O2S/c1-2-24-19-12-10-18(11-13-19)22-21(26)23(16-20-9-6-14-25-20)15-17-7-4-3-5-8-17/h3-4,6,9-14,17H,2,5,7-8,15-16H2,1H3,(H,22,26)
InChIKeyHWIPQHGIOUMLSH-UHFFFAOYSA-N
XLogP5.23
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea
CID 40621611
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 40617558
3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea
CID 17132496
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 8683014
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510880
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4129027
1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
3-(4-ethoxyphenyl)-1,1-bis(2-hydroxyethyl)thiourea
CID 23855801
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (CID 4983578) is 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2ccco2)CC2CC=CCC2)cc1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The InChIKey is HWIPQHGIOUMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-24-19-12-10-18(11-13-19)22-21(26)23(16-20-9-6-14-25-20)15-17-7-4-3-5-8-17/h3-4,6,9-14,17H,2,5,7-8,15-16H2,1H3,(H,22,26).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 370.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 4983578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).