1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea

C18H26N2OS2 — CID 100603032

IUPAC1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCCSC2CCCCC2)cc1
InChIInChI=1S/C18H26N2OS2/c1-2-13-21-16-10-8-15(9-11-16)20-18(22)19-12-14-23-17-6-4-3-5-7-17/h2,8-11,17H,1,3-7,12-14H2,(H2,19,20,22)
InChIKeyJUHQRIWAWOEYJZ-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.60
Rot. Bonds8

About 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea

1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100603032) has the molecular formula C18H26N2OS2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100603032
Molecular FormulaC18H26N2OS2
Molecular Weight350.55 g/mol
Exact Mass350.15
IUPAC Name1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCCSC2CCCCC2)cc1
InChIInChI=1S/C18H26N2OS2/c1-2-13-21-16-10-8-15(9-11-16)20-18(22)19-12-14-23-17-6-4-3-5-7-17/h2,8-11,17H,1,3-7,12-14H2,(H2,19,20,22)
InChIKeyJUHQRIWAWOEYJZ-UHFFFAOYSA-N
XLogP4.60
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
1-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100754975
1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea
CID 58752936
1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642176

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea (CID 100603032) is 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NCCSC2CCCCC2)cc1.
What is the InChIKey of 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is JUHQRIWAWOEYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS2/c1-2-13-21-16-10-8-15(9-11-16)20-18(22)19-12-14-23-17-6-4-3-5-7-17/h2,8-11,17H,1,3-7,12-14H2,(H2,19,20,22).
What are the key properties of 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 350.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100603032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).