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

C13H18N2OS — CID 79024984

IUPAC(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCC[C@H](N)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-2-10(14)13(16)15-11-7-8-17-12-6-4-3-5-9(11)12/h3-6,10-11H,2,7-8,14H2,1H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyMSTHCTJEKNEIRN-VUWPPUDQSA-N
MW250.37 g/mol
LogP2.08
Rot. Bonds3

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

(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide (PubChem CID 79024984) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
PubChem CID79024984
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCC[C@H](N)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-2-10(14)13(16)15-11-7-8-17-12-6-4-3-5-9(11)12/h3-6,10-11H,2,7-8,14H2,1H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyMSTHCTJEKNEIRN-VUWPPUDQSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
CID 61154285
(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
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94027112
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933647
N-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 42929757
N-[(2R)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 39546590
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795884
(2R)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795885
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
CID 40953266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The IUPAC name of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide (CID 79024984) is (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide is CC[C@H](N)C(=O)NC1CCSc2ccccc21.
What is the InChIKey of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The InChIKey is MSTHCTJEKNEIRN-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-10(14)13(16)15-11-7-8-17-12-6-4-3-5-9(11)12/h3-6,10-11H,2,7-8,14H2,1H3,(H,15,16)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide?
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide has a molecular weight of 250.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide is sourced from PubChem (CID 79024984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).