(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide

C15H21N3O2S2 — CID 94795884

IUPAC(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C15H21N3O2S2/c1-21-8-6-12(18-15(16)20)14(19)17-11-7-9-22-13-5-3-2-4-10(11)13/h2-5,11-12H,6-9H2,1H3,(H,17,19)(H3,16,18,20)/t11-,12+/m1/s1
InChIKeyARLKYGMPRIWMAD-NEPJUHHUSA-N
MW339.49 g/mol
LogP2.13
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide

(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide (PubChem CID 94795884) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
PubChem CID94795884
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C15H21N3O2S2/c1-21-8-6-12(18-15(16)20)14(19)17-11-7-9-22-13-5-3-2-4-10(11)13/h2-5,11-12H,6-9H2,1H3,(H,17,19)(H3,16,18,20)/t11-,12+/m1/s1
InChIKeyARLKYGMPRIWMAD-NEPJUHHUSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
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-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
CID 61154285
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95321430
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034
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-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
N-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 42929757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide (CID 94795884) is (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide is CSCC[C@H](NC(N)=O)C(=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide?
The InChIKey is ARLKYGMPRIWMAD-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-21-8-6-12(18-15(16)20)14(19)17-11-7-9-22-13-5-3-2-4-10(11)13/h2-5,11-12H,6-9H2,1H3,(H,17,19)(H3,16,18,20)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide?
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide has a molecular weight of 339.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 94795884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).