N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

C14H21ClN2OS — CID 119433658

IUPACN-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1SCCc2ccccc21.Cl
InChIInChI=1S/C14H20N2OS.ClH/c1-15-8-4-9-16-14(17)13-12-6-3-2-5-11(12)7-10-18-13;/h2-3,5-6,13,15H,4,7-10H2,1H3,(H,16,17);1H
InChIKeyMYYKJTAADXPRCY-UHFFFAOYSA-N
MW300.86 g/mol
LogP2.16
Rot. Bonds5

About N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride

N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (PubChem CID 119433658) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
PubChem CID119433658
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC NameN-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCNCCCNC(=O)C1SCCc2ccccc21.Cl
InChIInChI=1S/C14H20N2OS.ClH/c1-15-8-4-9-16-14(17)13-12-6-3-2-5-11(12)7-10-18-13;/h2-3,5-6,13,15H,4,7-10H2,1H3,(H,16,17);1H
InChIKeyMYYKJTAADXPRCY-UHFFFAOYSA-N
XLogP2.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
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
(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 99585972
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111478151
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71994790
N-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119464012

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (CID 119433658) is N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is CNCCCNC(=O)C1SCCc2ccccc21.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The InChIKey is MYYKJTAADXPRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.ClH/c1-15-8-4-9-16-14(17)13-12-6-3-2-5-11(12)7-10-18-13;/h2-3,5-6,13,15H,4,7-10H2,1H3,(H,16,17);1H.
What are the key properties of N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride has a molecular weight of 300.86 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 119433658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).