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

C17H19ClN2S2 — CID 3577877

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2S2/c1-2-13-5-3-4-6-16(13)20-17(21)19-11-12-22-15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeyQGCNPVYSLSBXBU-UHFFFAOYSA-N
MW350.94 g/mol
LogP4.98
Rot. Bonds6

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea (PubChem CID 3577877) 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-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea
PubChem CID3577877
Molecular FormulaC17H19ClN2S2
Molecular Weight350.94 g/mol
Exact Mass350.07
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea
SMILESCCc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2S2/c1-2-13-5-3-4-6-16(13)20-17(21)19-11-12-22-15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeyQGCNPVYSLSBXBU-UHFFFAOYSA-N
XLogP4.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 54.98
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-(2-ethylphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea (CID 3577877) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea is CCc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea?
The InChIKey is QGCNPVYSLSBXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S2/c1-2-13-5-3-4-6-16(13)20-17(21)19-11-12-22-15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-ethylphenyl)thiourea has a molecular weight of 350.94 g/mol, XLogP of 4.98, 6 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-ethylphenyl)thiourea is sourced from PubChem (CID 3577877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).