1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C22H27N3OS — CID 3258546

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccnc2)CC2CC=CCC2)cc1
InChIInChI=1S/C22H27N3OS/c1-2-26-21-12-10-20(11-13-21)24-22(27)25(16-18-7-4-3-5-8-18)17-19-9-6-14-23-15-19/h3-4,6,9-15,18H,2,5,7-8,16-17H2,1H3,(H,24,27)
InChIKeyZPXZCQNVJANJBX-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.04
Rot. Bonds7

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

1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3258546) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3258546
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccnc2)CC2CC=CCC2)cc1
InChIInChI=1S/C22H27N3OS/c1-2-26-21-12-10-20(11-13-21)24-22(27)25(16-18-7-4-3-5-8-18)17-19-9-6-14-23-15-19/h3-4,6,9-15,18H,2,5,7-8,16-17H2,1H3,(H,24,27)
InChIKeyZPXZCQNVJANJBX-UHFFFAOYSA-N
XLogP5.04
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.04
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

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 27492585
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4983578
1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea
CID 40621611
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 22781147
3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175616
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1137283
1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370487
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
N-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-3-ylmethyl)quinoline-6-carboxamide
CID 42794084

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3258546) is 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2cccnc2)CC2CC=CCC2)cc1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZPXZCQNVJANJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-2-26-21-12-10-20(11-13-21)24-22(27)25(16-18-7-4-3-5-8-18)17-19-9-6-14-23-15-19/h3-4,6,9-15,18H,2,5,7-8,16-17H2,1H3,(H,24,27).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 381.55 g/mol, XLogP of 5.04, 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-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3258546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).