1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea

C16H12Cl2N2S2 — CID 2826133

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea
SMILESS=C(NCc1csc2ccccc12)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2N2S2/c17-12-5-3-6-13(15(12)18)20-16(21)19-8-10-9-22-14-7-2-1-4-11(10)14/h1-7,9H,8H2,(H2,19,20,21)
InChIKeyGTTNXRSFOJWNAJ-UHFFFAOYSA-N
MW367.33 g/mol
LogP5.69
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea

1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea (PubChem CID 2826133) has the molecular formula C16H12Cl2N2S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea
PubChem CID2826133
Molecular FormulaC16H12Cl2N2S2
Molecular Weight367.33 g/mol
Exact Mass365.98
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea
SMILESS=C(NCc1csc2ccccc12)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2N2S2/c17-12-5-3-6-13(15(12)18)20-16(21)19-8-10-9-22-14-7-2-1-4-11(10)14/h1-7,9H,8H2,(H2,19,20,21)
InChIKeyGTTNXRSFOJWNAJ-UHFFFAOYSA-N
XLogP5.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.69
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-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea (CID 2826133) is 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea is S=C(NCc1csc2ccccc12)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea?
The InChIKey is GTTNXRSFOJWNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S2/c17-12-5-3-6-13(15(12)18)20-16(21)19-8-10-9-22-14-7-2-1-4-11(10)14/h1-7,9H,8H2,(H2,19,20,21).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea?
1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea has a molecular weight of 367.33 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-(2,3-dichlorophenyl)thiourea is sourced from PubChem (CID 2826133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).