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

C16H17ClN2S2 — CID 3577878

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2S2/c1-12-2-6-14(7-3-12)19-16(20)18-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeySLIIHRMQGFXOGC-UHFFFAOYSA-N
MW336.91 g/mol
LogP4.73
Rot. Bonds5

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea (PubChem CID 3577878) has the molecular formula C16H17ClN2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea
PubChem CID3577878
Molecular FormulaC16H17ClN2S2
Molecular Weight336.91 g/mol
Exact Mass336.05
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN2S2/c1-12-2-6-14(7-3-12)19-16(20)18-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H2,18,19,20)
InChIKeySLIIHRMQGFXOGC-UHFFFAOYSA-N
XLogP4.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea (CID 3577878) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea?
The InChIKey is SLIIHRMQGFXOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S2/c1-12-2-6-14(7-3-12)19-16(20)18-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-methylphenyl)thiourea has a molecular weight of 336.91 g/mol, XLogP of 4.73, 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-(4-methylphenyl)thiourea is sourced from PubChem (CID 3577878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).