1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

C18H22N2O2S2 — CID 2171241

IUPAC1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCCSc2ccc(C)cc2)c1
InChIInChI=1S/C18H22N2O2S2/c1-13-4-7-15(8-5-13)24-11-10-19-18(23)20-16-12-14(21-2)6-9-17(16)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyUZJXOOPVZZTJNU-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.09
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (PubChem CID 2171241) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
PubChem CID2171241
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCCSc2ccc(C)cc2)c1
InChIInChI=1S/C18H22N2O2S2/c1-13-4-7-15(8-5-13)24-11-10-19-18(23)20-16-12-14(21-2)6-9-17(16)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyUZJXOOPVZZTJNU-UHFFFAOYSA-N
XLogP4.09
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyphenyl)-3-[2-[(4-methylphenyl)thio]ethyl]thiourea
CID 2015219
N-(2,5-dimethoxyphenyl)-N'-(3-methoxybenzyl)thiourea
CID 899558
N-(2,5-dimethoxyphenyl)-N'-(2-methoxybenzyl)thiourea
CID 899560
1-(2,5-Dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea
CID 1323623
4-({[(2,5-Dimethoxyphenyl)carbamothioyl]amino}methyl)benzenesulfonamide
CID 1324283
N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 1428025
N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-3-methylbutanamide
CID 1428047
1-(5-Chloro-2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 1975937
N-(3,5-dimethoxyphenyl)-N'-{2-[(4-methylphenyl)thio]ethyl}thiourea
CID 2171186
N-benzyl-N'-(2-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4283303
1-(2,5-Dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818586
4-benzyl-N-(2,5-dimethoxyphenyl)-1-piperazinecarbothioamide
CID 1213443

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (CID 2171241) is 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is COc1ccc(OC)c(NC(=S)NCCSc2ccc(C)cc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The InChIKey is UZJXOOPVZZTJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13-4-7-15(8-5-13)24-11-10-19-18(23)20-16-12-14(21-2)6-9-17(16)22-3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea has a molecular weight of 362.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is sourced from PubChem (CID 2171241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).