4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C14H13NOS — CID 127027023

IUPAC4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC1Cc2ccccc2-c2sc(C(N)=O)cc21
InChIInChI=1S/C14H13NOS/c1-8-6-9-4-2-3-5-10(9)13-11(8)7-12(17-13)14(15)16/h2-5,7-8H,6H2,1H3,(H2,15,16)
InChIKeyIWQXLXJTCANGKX-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.17
Rot. Bonds1

About 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 127027023) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound Name4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID127027023
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCC1Cc2ccccc2-c2sc(C(N)=O)cc21
InChIInChI=1S/C14H13NOS/c1-8-6-9-4-2-3-5-10(9)13-11(8)7-12(17-13)14(15)16/h2-5,7-8H,6H2,1H3,(H2,15,16)
InChIKeyIWQXLXJTCANGKX-UHFFFAOYSA-N
XLogP3.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 127027023) is 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CC1Cc2ccccc2-c2sc(C(N)=O)cc21.
What is the InChIKey of 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is IWQXLXJTCANGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-8-6-9-4-2-3-5-10(9)13-11(8)7-12(17-13)14(15)16/h2-5,7-8H,6H2,1H3,(H2,15,16).
What are the key properties of 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 243.33 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 127027023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).