N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide

C16H24N2OS — CID 61022207

IUPACN-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide
SMILESCCC(C)NC(=O)CCNC1CSCc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-3-12(2)18-16(19)8-9-17-15-11-20-10-13-6-4-5-7-14(13)15/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyDNXILFVQVFEXSO-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.87
Rot. Bonds6

About N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide

N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide (PubChem CID 61022207) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide
PubChem CID61022207
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide
SMILESCCC(C)NC(=O)CCNC1CSCc2ccccc21
InChIInChI=1S/C16H24N2OS/c1-3-12(2)18-16(19)8-9-17-15-11-20-10-13-6-4-5-7-14(13)15/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyDNXILFVQVFEXSO-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
CID 60926520
N-butan-2-yl-3-(2,3-dihydro-1H-inden-2-ylamino)propanamide
CID 54901056
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
N-propyl-3-[[(5R)-1,2,4,5-tetrahydro-3-benzothiepin-5-yl]amino]propanamide
CID 97230448
N-butan-2-yl-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanamide
CID 61022571
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
CID 79221235
N-butan-2-yl-2-(2,3-dihydro-1H-inden-1-ylamino)acetamide
CID 43424190
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
3-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]-N-butan-2-ylpropanamide
CID 79730548
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
N-cyclopropyl-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)acetamide
CID 43778008

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide?
The IUPAC name of N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide (CID 61022207) is N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide is CCC(C)NC(=O)CCNC1CSCc2ccccc21.
What is the InChIKey of N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide?
The InChIKey is DNXILFVQVFEXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-12(2)18-16(19)8-9-17-15-11-20-10-13-6-4-5-7-14(13)15/h4-7,12,15,17H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide?
N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide has a molecular weight of 292.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide is sourced from PubChem (CID 61022207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).