2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide

C16H12ClNOS2 — CID 114323220

IUPAC2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCc1csc2ccccc12
InChIInChI=1S/C16H12ClNOS2/c17-11-5-6-13(16(18)20)14(7-11)19-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H2,18,20)
InChIKeyTZUGFYGIGULLQP-UHFFFAOYSA-N
MW333.87 g/mol
LogP4.77
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide

2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide (PubChem CID 114323220) has the molecular formula C16H12ClNOS2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide
PubChem CID114323220
Molecular FormulaC16H12ClNOS2
Molecular Weight333.87 g/mol
Exact Mass333.00
IUPAC Name2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1OCc1csc2ccccc12
InChIInChI=1S/C16H12ClNOS2/c17-11-5-6-13(16(18)20)14(7-11)19-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H2,18,20)
InChIKeyTZUGFYGIGULLQP-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide (CID 114323220) is 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1OCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide?
The InChIKey is TZUGFYGIGULLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS2/c17-11-5-6-13(16(18)20)14(7-11)19-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H2,18,20).
What are the key properties of 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide?
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide has a molecular weight of 333.87 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 114323220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).