2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide

C16H13NOS2 — CID 63744852

IUPAC2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCc1csc2ccccc12
InChIInChI=1S/C16H13NOS2/c17-16(19)13-6-1-3-7-14(13)18-9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10H,9H2,(H2,17,19)
InChIKeyXUOSGVYAAIKMGJ-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.11
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide

2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide (PubChem CID 63744852) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
PubChem CID63744852
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCc1csc2ccccc12
InChIInChI=1S/C16H13NOS2/c17-16(19)13-6-1-3-7-14(13)18-9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10H,9H2,(H2,17,19)
InChIKeyXUOSGVYAAIKMGJ-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 114323220
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
CID 116541051
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
CID 63744670
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
CID 114320887
[2-(1-benzothiophen-3-ylmethoxy)-3-methoxyphenyl]methanamine
CID 63743487
3-[(2-hydroxyphenoxy)methyl]-1-benzothiophen-5-ol
CID 117174722
5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile
CID 63744509
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
(1S)-1-[2-(1-benzothiophen-3-ylmethoxy)-5-methylphenyl]ethanamine
CID 78950722

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide (CID 63744852) is 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide is NC(=S)c1ccccc1OCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
The InChIKey is XUOSGVYAAIKMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c17-16(19)13-6-1-3-7-14(13)18-9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10H,9H2,(H2,17,19).
What are the key properties of 2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide has a molecular weight of 299.42 g/mol, XLogP of 4.11, 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)benzenecarbothioamide is sourced from PubChem (CID 63744852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).