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

C16H24N2OS — CID 60926520

IUPAC3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNC1CSCc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-3-18(4-2)16(19)9-10-17-15-12-20-11-13-7-5-6-8-14(13)15/h5-8,15,17H,3-4,9-12H2,1-2H3
InChIKeyYLFYPWMZDNSYPO-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.82
Rot. Bonds6

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

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide (PubChem CID 60926520) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
PubChem CID60926520
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNC1CSCc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-3-18(4-2)16(19)9-10-17-15-12-20-11-13-7-5-6-8-14(13)15/h5-8,15,17H,3-4,9-12H2,1-2H3
InChIKeyYLFYPWMZDNSYPO-UHFFFAOYSA-N
XLogP2.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide
CID 61022207
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
N'-cyclopropyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)-N'-ethylethane-1,2-diamine
CID 103780499
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide
CID 97230448
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 115715459
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61170504
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-ethyl-N-methylpropanamide
CID 103108082
tert-butyl N-[3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propyl]-N-methylcarbamate
CID 103781269
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide (CID 60926520) is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide is CCN(CC)C(=O)CCNC1CSCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide?
The InChIKey is YLFYPWMZDNSYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-18(4-2)16(19)9-10-17-15-12-20-11-13-7-5-6-8-14(13)15/h5-8,15,17H,3-4,9-12H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide?
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide has a molecular weight of 292.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 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,N-diethylpropanamide is sourced from PubChem (CID 60926520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).