(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide

C14H20N2OS2 — CID 61154285

IUPAC(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C14H20N2OS2/c1-18-8-6-11(15)14(17)16-12-7-9-19-13-5-3-2-4-10(12)13/h2-5,11-12H,6-9,15H2,1H3,(H,16,17)/t11-,12?/m0/s1
InChIKeyKWMVZYNADLILNF-PXYINDEMSA-N
MW296.46 g/mol
LogP2.42
Rot. Bonds5

About (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide (PubChem CID 61154285) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
PubChem CID61154285
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C14H20N2OS2/c1-18-8-6-11(15)14(17)16-12-7-9-19-13-5-3-2-4-10(12)13/h2-5,11-12H,6-9,15H2,1H3,(H,16,17)/t11-,12?/m0/s1
InChIKeyKWMVZYNADLILNF-PXYINDEMSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795885
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795884
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933647
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
N-[(2R)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 39546590
N-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 42929757
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide (CID 61154285) is (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC1CCSc2ccccc21.
What is the InChIKey of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide?
The InChIKey is KWMVZYNADLILNF-PXYINDEMSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-18-8-6-11(15)14(17)16-12-7-9-19-13-5-3-2-4-10(12)13/h2-5,11-12H,6-9,15H2,1H3,(H,16,17)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide has a molecular weight of 296.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61154285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).