N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide

C9H18N2O2S — CID 63176291

IUPACN-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide
SMILES[H]/N=C(\CCC)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-3-4-9(10)11(2)8-5-6-14(12,13)7-8/h8,10H,3-7H2,1-2H3/b10-9+
InChIKeyQOWRBRPLOHODCH-MDZDMXLPSA-N
MW218.32 g/mol
LogP0.88
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide

N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide (PubChem CID 63176291) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide
PubChem CID63176291
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide
SMILES[H]/N=C(\CCC)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-3-4-9(10)11(2)8-5-6-14(12,13)7-8/h8,10H,3-7H2,1-2H3/b10-9+
InChIKeyQOWRBRPLOHODCH-MDZDMXLPSA-N
XLogP0.88
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-2-[2-hydroxyethyl(propyl)amino]-N-methylacetamide
CID 60691708
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
CID 65252742
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 40507251
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108524532
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147502
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide (CID 63176291) is N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide is [H]/N=C(\CCC)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide?
The InChIKey is QOWRBRPLOHODCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-3-4-9(10)11(2)8-5-6-14(12,13)7-8/h8,10H,3-7H2,1-2H3/b10-9+.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide?
N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide has a molecular weight of 218.32 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methylbutanimidamide is sourced from PubChem (CID 63176291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).