1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea

C17H19ClN2S2 — CID 3577882

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2S2/c1-12-4-3-5-13(2)16(12)20-17(21)19-10-11-22-15-8-6-14(18)7-9-15/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyFYFMMYDSPMPQTP-UHFFFAOYSA-N
MW350.94 g/mol
LogP5.04
Rot. Bonds5

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea (PubChem CID 3577882) has the molecular formula C17H19ClN2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea
PubChem CID3577882
Molecular FormulaC17H19ClN2S2
Molecular Weight350.94 g/mol
Exact Mass350.07
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2S2/c1-12-4-3-5-13(2)16(12)20-17(21)19-10-11-22-15-8-6-14(18)7-9-15/h3-9H,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyFYFMMYDSPMPQTP-UHFFFAOYSA-N
XLogP5.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.94
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-Chlorobenzyl)-3-[2-(methylsulfanyl)phenyl]thiourea
CID 971126
N-{3-[(4-chlorophenyl)thio]-2-methylpropyl}-N'-(3-methylphenyl)thiourea
CID 3271333
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2-ethylphenyl)thiourea
CID 3577877
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea
CID 3577878
N-[3-(cyclohexylthio)propyl]-N'-mesitylthiourea
CID 4522346
1-(4-Chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800555
1-(3-Chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800646
1-[2-(4-Chlorophenyl)sulfanylethyl]-3-(2,5-dimethylphenyl)thiourea
CID 2171114
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 2171167
1-[2-(4-Chlorophenyl)sulfanylethyl]-3-(3,5-dimethylphenyl)thiourea
CID 2171245
N-{2-[(2,6-dichlorobenzyl)thio]ethyl}-N'-phenylthiourea
CID 2175242
N-{2-[(2-chlorobenzyl)thio]ethyl}-N'-phenylthiourea
CID 2260787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea (CID 3577882) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is FYFMMYDSPMPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S2/c1-12-4-3-5-13(2)16(12)20-17(21)19-10-11-22-15-8-6-14(18)7-9-15/h3-9H,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 350.94 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 3577882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).