N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C12H17N3O2S2 — CID 81261239

IUPACN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO
InChIInChI=1S/C12H17N3O2S2/c1-12(2,11(13)15-17)14-10(16)9-5-7-6-18-4-3-8(7)19-9/h5,17H,3-4,6H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyMLGYCNNWQGSLJJ-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.79
Rot. Bonds3

About N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 81261239) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID81261239
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC NameN-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO
InChIInChI=1S/C12H17N3O2S2/c1-12(2,11(13)15-17)14-10(16)9-5-7-6-18-4-3-8(7)19-9/h5,17H,3-4,6H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyMLGYCNNWQGSLJJ-UHFFFAOYSA-N
XLogP1.79
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81267478
N-(1-amino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261404
N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261150
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917
N-(1-amino-1-sulfanylidenebutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261986
N-[4-(methylamino)cyclohexyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261934
N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114305649
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266553
N-(4-amino-3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81269659

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 81261239) is N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is CC(C)(NC(=O)c1cc2c(s1)CCSC2)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is MLGYCNNWQGSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-12(2,11(13)15-17)14-10(16)9-5-7-6-18-4-3-8(7)19-9/h5,17H,3-4,6H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 299.42 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 81261239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).