N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide

C11H21N3O4S — CID 76925217

IUPACN-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)C1CCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C11H21N3O4S/c1-7(2)9(10(12)13-16)11(15)14(3)8-4-5-19(17,18)6-8/h7-9,16H,4-6H2,1-3H3,(H2,12,13)
InChIKeyIIASJWDQPFTRTF-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.35
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide

N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (PubChem CID 76925217) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
PubChem CID76925217
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)C1CCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C11H21N3O4S/c1-7(2)9(10(12)13-16)11(15)14(3)8-4-5-19(17,18)6-8/h7-9,16H,4-6H2,1-3H3,(H2,12,13)
InChIKeyIIASJWDQPFTRTF-UHFFFAOYSA-N
XLogP-0.35
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
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

(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 76893547
(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
CID 43649050
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76915656
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide
CID 43648743
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide;hydrochloride
CID 119670187
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80597376
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77013110
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 76923943
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (CID 76925217) is N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is CC(C)C(C(=O)N(C)C1CCS(=O)(=O)C1)C(N)=NO.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The InChIKey is IIASJWDQPFTRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-7(2)9(10(12)13-16)11(15)14(3)8-4-5-19(17,18)6-8/h7-9,16H,4-6H2,1-3H3,(H2,12,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide has a molecular weight of 291.37 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 76925217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).