1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea

C17H15ClN2S2 — CID 2732362

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea
SMILESS=C(NCCc1csc2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2S2/c18-13-5-7-14(8-6-13)20-17(21)19-10-9-12-11-22-16-4-2-1-3-15(12)16/h1-8,11H,9-10H2,(H2,19,20,21)
InChIKeyOPZSZJBWLQNFNZ-UHFFFAOYSA-N
MW346.91 g/mol
LogP5.08
Rot. Bonds4

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea (PubChem CID 2732362) has the molecular formula C17H15ClN2S2 and a molecular weight of 346.91 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea
PubChem CID2732362
Molecular FormulaC17H15ClN2S2
Molecular Weight346.91 g/mol
Exact Mass346.04
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea
SMILESS=C(NCCc1csc2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2S2/c18-13-5-7-14(8-6-13)20-17(21)19-10-9-12-11-22-16-4-2-1-3-15(12)16/h1-8,11H,9-10H2,(H2,19,20,21)
InChIKeyOPZSZJBWLQNFNZ-UHFFFAOYSA-N
XLogP5.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.91
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea (CID 2732362) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea is S=C(NCCc1csc2ccccc12)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is OPZSZJBWLQNFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S2/c18-13-5-7-14(8-6-13)20-17(21)19-10-9-12-11-22-16-4-2-1-3-15(12)16/h1-8,11H,9-10H2,(H2,19,20,21).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 346.91 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 2732362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).