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

C18H22N2O2S2 — CID 2171186

IUPAC1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1cc(NC(=S)NCCSc2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C18H22N2O2S2/c1-13-4-6-17(7-5-13)24-9-8-19-18(23)20-14-10-15(21-2)12-16(11-14)22-3/h4-7,10-12H,8-9H2,1-3H3,(H2,19,20,23)
InChIKeyWEHJVNLQLSHZLQ-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.09
Rot. Bonds7

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

1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (PubChem CID 2171186) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
PubChem CID2171186
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1cc(NC(=S)NCCSc2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C18H22N2O2S2/c1-13-4-6-17(7-5-13)24-9-8-19-18(23)20-14-10-15(21-2)12-16(11-14)22-3/h4-7,10-12H,8-9H2,1-3H3,(H2,19,20,23)
InChIKeyWEHJVNLQLSHZLQ-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-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(2-Methoxyphenyl)-3-[2-[(4-methylphenyl)thio]ethyl]thiourea
CID 2015219
N-(3,5-dimethoxyphenyl)-N'-(2-thienylmethyl)thiourea
CID 800358
N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1213420
N-(2,5-dimethoxyphenyl)-N'-{2-[(4-methylphenyl)thio]ethyl}thiourea
CID 2171241
1-(4-Methoxybenzyl)-3-(3-methoxyphenyl)thiourea
CID 805710
N-(3,5-dimethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]piperazine-1-carbothioamide
CID 17375264
1-(3,5-Dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea
CID 1323304
4-({[(3,5-Dimethoxyphenyl)carbamothioyl]amino}methyl)benzenesulfonamide
CID 1325056
1-(2,4-Dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2171120
Antibacterial agent 121
CID 7942279
N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
CID 155535600

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (CID 2171186) is 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is COc1cc(NC(=S)NCCSc2ccc(C)cc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The InChIKey is WEHJVNLQLSHZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13-4-6-17(7-5-13)24-9-8-19-18(23)20-14-10-15(21-2)12-16(11-14)22-3/h4-7,10-12H,8-9H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
1-(3,5-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-(3,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is sourced from PubChem (CID 2171186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).