N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C11H21N3O4S — CID 77013110

IUPACN-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NC1CCCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C11H21N3O4S/c1-7(2)9(10(12)14-16)11(15)13-8-4-3-5-19(17,18)6-8/h7-9,16H,3-6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyDRQBMMRTJYWLGL-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.30
Rot. Bonds4

About N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 77013110) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID77013110
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC NameN-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)NC1CCCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C11H21N3O4S/c1-7(2)9(10(12)14-16)11(15)13-8-4-3-5-19(17,18)6-8/h7-9,16H,3-6H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyDRQBMMRTJYWLGL-UHFFFAOYSA-N
XLogP-0.30
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.30
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-cyclohexyl-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925273
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 76924598
2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
CID 77013077
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(1-methylpyrrolidin-3-yl)butanamide
CID 76925984
N-(1,1-dioxothian-3-yl)-2-(methylamino)propanamide
CID 63924115
N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80594289
N-(1-ethylpiperidin-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76926150
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
CID 103968213
3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide
CID 77028702
(2R)-N-[(3S)-1,1-dioxothian-3-yl]-3-methyl-2-piperidin-1-ylbutanamide
CID 96547556
N-cyclopropyl-2-[(1,1-dioxothian-3-yl)amino]propanamide
CID 63921950
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 77013110) is N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)NC1CCCS(=O)(=O)C1)C(N)=NO.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is DRQBMMRTJYWLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-7(2)9(10(12)14-16)11(15)13-8-4-3-5-19(17,18)6-8/h7-9,16H,3-6H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 291.37 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 77013110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).