N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

C16H23ClN2OS — CID 119575505

IUPACN-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCC(CN)(NC(=O)C1SCCc2ccccc21)C1CC1.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-16(10-17,12-6-7-12)18-15(19)14-13-5-3-2-4-11(13)8-9-20-14;/h2-5,12,14H,6-10,17H2,1H3,(H,18,19);1H
InChIKeyQSSKYWCBOYDBMR-UHFFFAOYSA-N
MW326.89 g/mol
LogP2.68
Rot. Bonds4

About N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (PubChem CID 119575505) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
PubChem CID119575505
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC NameN-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCC(CN)(NC(=O)C1SCCc2ccccc21)C1CC1.Cl
InChIInChI=1S/C16H22N2OS.ClH/c1-16(10-17,12-6-7-12)18-15(19)14-13-5-3-2-4-11(13)8-9-20-14;/h2-5,12,14H,6-10,17H2,1H3,(H,18,19);1H
InChIKeyQSSKYWCBOYDBMR-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119599956
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
N-(1-amino-2-cyclopropylpropan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 81486749
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-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498
N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119389870
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (CID 119575505) is N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is CC(CN)(NC(=O)C1SCCc2ccccc21)C1CC1.Cl.
What is the InChIKey of N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The InChIKey is QSSKYWCBOYDBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c1-16(10-17,12-6-7-12)18-15(19)14-13-5-3-2-4-11(13)8-9-20-14;/h2-5,12,14H,6-10,17H2,1H3,(H,18,19);1H.
What are the key properties of N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 119575505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).