N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

C11H13NOS — CID 71995241

IUPACN-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCNC(=O)C1SCCc2ccccc21
InChIInChI=1S/C11H13NOS/c1-12-11(13)10-9-5-3-2-4-8(9)6-7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)
InChIKeyLOFLYIFADHWSNO-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.76
Rot. Bonds1

About N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 71995241) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID71995241
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC NameN-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCNC(=O)C1SCCc2ccccc21
InChIInChI=1S/C11H13NOS/c1-12-11(13)10-9-5-3-2-4-8(9)6-7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13)
InChIKeyLOFLYIFADHWSNO-UHFFFAOYSA-N
XLogP1.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 75398710
N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119389870
(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97047071
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169

Frequently Asked Questions

What is the IUPAC name of N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 71995241) is N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is CNC(=O)C1SCCc2ccccc21.
What is the InChIKey of N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is LOFLYIFADHWSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-12-11(13)10-9-5-3-2-4-8(9)6-7-14-10/h2-5,10H,6-7H2,1H3,(H,12,13).
What are the key properties of N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 207.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 71995241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).