N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide

C8H16N2O2S — CID 130614935

IUPACN'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide
SMILESCC/C(N)=N\C1CCS(=O)(=O)C1C
InChIInChI=1S/C8H16N2O2S/c1-3-8(9)10-7-4-5-13(11,12)6(7)2/h6-7H,3-5H2,1-2H3,(H2,9,10)
InChIKeyVRAIOCKINBJDHU-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.33
Rot. Bonds2

About N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide

N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide (PubChem CID 130614935) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide.

Molecular Properties

Compound NameN'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide
PubChem CID130614935
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC NameN'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide
SMILESCC/C(N)=N\C1CCS(=O)(=O)C1C
InChIInChI=1S/C8H16N2O2S/c1-3-8(9)10-7-4-5-13(11,12)6(7)2/h6-7H,3-5H2,1-2H3,(H2,9,10)
InChIKeyVRAIOCKINBJDHU-UHFFFAOYSA-N
XLogP0.33
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.33
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

N'-(2-methylcyclohexyl)propanimidamide
CID 63178869
N'-(2-ethylcyclopentyl)propanimidamide
CID 130778450
N'-(4-methylcyclohexyl)propanimidamide
CID 62049807
N-(2-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 130676489
1-(2-methyl-1,1-dioxothiolan-3-yl)propan-1-amine
CID 130699488
N'-(4-ethylcyclohexyl)propanimidamide
CID 63176970
2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid
CID 82402699
N'-(1-methyl-2-oxopyrrolidin-3-yl)propanimidamide
CID 106259274
N'-(1-benzyl-2-methylpyrrolidin-3-yl)propanimidamide
CID 130559040
N'-[(3-methylcyclopentyl)methyl]propanimidamide
CID 107415433
N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide
CID 81047055
(2R,3R)-3-methoxy-2-methylthiolane 1,1-dioxide
CID 54103725

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide?
The IUPAC name of N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide (CID 130614935) is N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide.
What is the SMILES notation for N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide?
The canonical SMILES for N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide is CC/C(N)=N\C1CCS(=O)(=O)C1C.
What is the InChIKey of N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide?
The InChIKey is VRAIOCKINBJDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-3-8(9)10-7-4-5-13(11,12)6(7)2/h6-7H,3-5H2,1-2H3,(H2,9,10).
What are the key properties of N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide?
N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide has a molecular weight of 204.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-1,1-dioxothiolan-3-yl)propanimidamide is sourced from PubChem (CID 130614935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).