3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide

C15H22N2OS — CID 103917224

IUPAC3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNC1CSCc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-15(2,14(18)16-3)10-17-13-9-19-8-11-6-4-5-7-12(11)13/h4-7,13,17H,8-10H2,1-3H3,(H,16,18)
InChIKeyQWJSWNUDWLAJNY-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.34
Rot. Bonds4

About 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide (PubChem CID 103917224) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
PubChem CID103917224
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNC1CSCc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-15(2,14(18)16-3)10-17-13-9-19-8-11-6-4-5-7-12(11)13/h4-7,13,17H,8-10H2,1-3H3,(H,16,18)
InChIKeyQWJSWNUDWLAJNY-UHFFFAOYSA-N
XLogP2.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-3-ylamino)-N,2,2-trimethylpropanamide
CID 113424278
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
N-(3,4-dihydro-1H-isothiochromen-4-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43758956
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N,2,2-trimethyl-3-[[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]propanamide
CID 99777424
3-[(3-amino-2,3-dihydro-1H-inden-1-yl)amino]-N,2,2-trimethylpropanamide
CID 106275626
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate
CID 103780632
N-cyclopropyl-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)acetamide
CID 43778008
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
CID 60926520
tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate
CID 103781269

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide (CID 103917224) is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNC1CSCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide?
The InChIKey is QWJSWNUDWLAJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2,14(18)16-3)10-17-13-9-19-8-11-6-4-5-7-12(11)13/h4-7,13,17H,8-10H2,1-3H3,(H,16,18).
What are the key properties of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide?
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide has a molecular weight of 278.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 103917224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).