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

C18H21ClN2OS — CID 119529386

IUPACN-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCl.NC(CNC(=O)C1SCCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H20N2OS.ClH/c19-16(14-7-2-1-3-8-14)12-20-18(21)17-15-9-5-4-6-13(15)10-11-22-17;/h1-9,16-17H,10-12,19H2,(H,20,21);1H
InChIKeyISIHIEJPBWVWSO-UHFFFAOYSA-N
MW348.90 g/mol
LogP3.26
Rot. Bonds4

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

N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (PubChem CID 119529386) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
PubChem CID119529386
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC NameN-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCl.NC(CNC(=O)C1SCCc2ccccc21)c1ccccc1
InChIInChI=1S/C18H20N2OS.ClH/c19-16(14-7-2-1-3-8-14)12-20-18(21)17-15-9-5-4-6-13(15)10-11-22-17;/h1-9,16-17H,10-12,19H2,(H,20,21);1H
InChIKeyISIHIEJPBWVWSO-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111478151
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide
CID 119529464
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (CID 119529386) is N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is Cl.NC(CNC(=O)C1SCCc2ccccc21)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The InChIKey is ISIHIEJPBWVWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS.ClH/c19-16(14-7-2-1-3-8-14)12-20-18(21)17-15-9-5-4-6-13(15)10-11-22-17;/h1-9,16-17H,10-12,19H2,(H,20,21);1H.
What are the key properties of N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride has a molecular weight of 348.90 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 119529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).