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

C17H19ClN2O2S2 — CID 2171190

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H19ClN2O2S2/c1-21-13-5-8-15(16(11-13)22-2)20-17(23)19-9-10-24-14-6-3-12(18)4-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyNOBYEIHMGVFHTE-UHFFFAOYSA-N
MW382.94 g/mol
LogP4.44
Rot. Bonds7

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 2171190) has the molecular formula C17H19ClN2O2S2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID2171190
Molecular FormulaC17H19ClN2O2S2
Molecular Weight382.94 g/mol
Exact Mass382.06
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H19ClN2O2S2/c1-21-13-5-8-15(16(11-13)22-2)20-17(23)19-9-10-24-14-6-3-12(18)4-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyNOBYEIHMGVFHTE-UHFFFAOYSA-N
XLogP4.44
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 54.44
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-(2-chlorophenoxy)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100749820
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
N-[2-(4-chlorophenyl)ethyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 44998127
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)urea
CID 17283665
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19393221
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
CID 17272332

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 2171190) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is NOBYEIHMGVFHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S2/c1-21-13-5-8-15(16(11-13)22-2)20-17(23)19-9-10-24-14-6-3-12(18)4-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 382.94 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2171190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).