S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate

C11H11NOS2 — CID 163420802

IUPACS-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate
SMILESCSC(=O)NCc1ccc2ccsc2c1
InChIInChI=1S/C11H11NOS2/c1-14-11(13)12-7-8-2-3-9-4-5-15-10(9)6-8/h2-6H,7H2,1H3,(H,12,13)
InChIKeyAIGPALMOFKXGTL-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.47
Rot. Bonds2

About S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate

S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate (PubChem CID 163420802) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate
PubChem CID163420802
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC NameS-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate
SMILESCSC(=O)NCc1ccc2ccsc2c1
InChIInChI=1S/C11H11NOS2/c1-14-11(13)12-7-8-2-3-9-4-5-15-10(9)6-8/h2-6H,7H2,1H3,(H,12,13)
InChIKeyAIGPALMOFKXGTL-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
CID 58004919
N-[(6-chloro-3-pyridinyl)methyl]-1-benzothiophene-6-carboxamide
CID 90752129
3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
CID 122014671
[4-(1-benzothiophen-6-yl)-2-methylbutan-2-yl] carbamate
CID 151477380
N-(1-benzothiophen-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131922995
1-(1-benzothiophen-6-yl)-N-methylbutan-2-amine
CID 166940972
4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
CID 122014668
2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144813
6-(naphthalen-2-ylmethyl)-1-benzothiophene
CID 123722451
N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762753
1-(1-benzothiophen-6-yl)-3-fluoro-2-(methylamino)propan-1-one
CID 166941307
N-(1-benzothiophen-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
CID 74230305

Frequently Asked Questions

What is the IUPAC name of S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate?
The IUPAC name of S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate (CID 163420802) is S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate.
What is the SMILES notation for S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate?
The canonical SMILES for S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate is CSC(=O)NCc1ccc2ccsc2c1.
What is the InChIKey of S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate?
The InChIKey is AIGPALMOFKXGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS2/c1-14-11(13)12-7-8-2-3-9-4-5-15-10(9)6-8/h2-6H,7H2,1H3,(H,12,13).
What are the key properties of S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate?
S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate has a molecular weight of 237.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate is sourced from PubChem (CID 163420802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).