N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

C16H22N2OS — CID 119478498

IUPACN-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESNC1CCC(NC(=O)C2SCCc3ccccc32)CC1
InChIInChI=1S/C16H22N2OS/c17-12-5-7-13(8-6-12)18-16(19)15-14-4-2-1-3-11(14)9-10-20-15/h1-4,12-13,15H,5-10,17H2,(H,18,19)
InChIKeyYNHVPCCGSLXMCG-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.40
Rot. Bonds2

About N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 119478498) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID119478498
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESNC1CCC(NC(=O)C2SCCc3ccccc32)CC1
InChIInChI=1S/C16H22N2OS/c17-12-5-7-13(8-6-12)18-16(19)15-14-4-2-1-3-11(14)9-10-20-15/h1-4,12-13,15H,5-10,17H2,(H,18,19)
InChIKeyYNHVPCCGSLXMCG-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-piperidin-4-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119389870
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
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
(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97047071
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
CID 124574489
N-(3-methylpiperidin-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 120557222
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
N-[(3-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470364
N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119575505

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 119478498) is N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is NC1CCC(NC(=O)C2SCCc3ccccc32)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is YNHVPCCGSLXMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-12-5-7-13(8-6-12)18-16(19)15-14-4-2-1-3-11(14)9-10-20-15/h1-4,12-13,15H,5-10,17H2,(H,18,19).
What are the key properties of N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 119478498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).