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

C17H27ClN2OS — CID 119599956

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)C1SCCc2ccccc21.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-12(2)10-17(3,11-18)19-16(20)15-14-7-5-4-6-13(14)8-9-21-15;/h4-7,12,15H,8-11,18H2,1-3H3,(H,19,20);1H
InChIKeyZCNGYVUWLWEPQC-UHFFFAOYSA-N
MW342.94 g/mol
LogP3.32
Rot. Bonds5

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

N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (PubChem CID 119599956) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
PubChem CID119599956
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)C1SCCc2ccccc21.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-12(2)10-17(3,11-18)19-16(20)15-14-7-5-4-6-13(14)8-9-21-15;/h4-7,12,15H,8-11,18H2,1-3H3,(H,19,20);1H
InChIKeyZCNGYVUWLWEPQC-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride with MolForge

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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-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119575505
N-(1-amino-2,4-dimethylpentan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106893424
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-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
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-2,3-dimethylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
CID 119608602
N-(1-amino-2,4-dimethylpentan-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 119600055
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride (CID 119599956) is N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is CC(C)CC(C)(CN)NC(=O)C1SCCc2ccccc21.Cl.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
The InChIKey is ZCNGYVUWLWEPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS.ClH/c1-12(2)10-17(3,11-18)19-16(20)15-14-7-5-4-6-13(14)8-9-21-15;/h4-7,12,15H,8-11,18H2,1-3H3,(H,19,20);1H.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride?
N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride has a molecular weight of 342.94 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride is sourced from PubChem (CID 119599956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).