1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

C17H20N2OS2 — CID 2015219

IUPAC1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1ccccc1NC(=S)NCCSc1ccc(C)cc1
InChIInChI=1S/C17H20N2OS2/c1-13-7-9-14(10-8-13)22-12-11-18-17(21)19-15-5-3-4-6-16(15)20-2/h3-10H,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyMKENOLOEEAQRKB-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.08
Rot. Bonds6

About 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (PubChem CID 2015219) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
PubChem CID2015219
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCOc1ccccc1NC(=S)NCCSc1ccc(C)cc1
InChIInChI=1S/C17H20N2OS2/c1-13-7-9-14(10-8-13)22-12-11-18-17(21)19-15-5-3-4-6-16(15)20-2/h3-10H,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyMKENOLOEEAQRKB-UHFFFAOYSA-N
XLogP4.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(2-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962043
1-(2-Methoxy-phenyl)-4-p-tolyl-1,3-dihydro-imidazole-2-thione
CID 825435
1-(2-methoxyphenyl)-4-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 866327
N-[2-(difluoromethoxy)-5-methylphenyl]-N'-(4-methylbenzyl)thiourea
CID 970638
N-(2-methoxy-5-methylphenyl)-N'-[2-(methylthio)phenyl]thiourea
CID 971461
1-(2-Ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 971614
N-cyclopentyl-N'-(2-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4349000
1-(2-Difluoromethoxy-phenyl)-3-phenethyl-thiourea
CID 843573
1-[2-[(4-Butoxyphenyl)methylsulfanyl]ethyl]-3-phenylthiourea
CID 1910325

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (CID 2015219) is 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is COc1ccccc1NC(=S)NCCSc1ccc(C)cc1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The InChIKey is MKENOLOEEAQRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-13-7-9-14(10-8-13)22-12-11-18-17(21)19-15-5-3-4-6-16(15)20-2/h3-10H,11-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea has a molecular weight of 332.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is sourced from PubChem (CID 2015219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).