N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide

C9H18N2O2S — CID 63175981

IUPACN'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide
SMILESCC(C)/C(N)=N\C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O2S/c1-7(2)9(10)11-8-3-5-14(12,13)6-4-8/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyNYXBBVCVDCUIAZ-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.58
Rot. Bonds2

About N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide

N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide (PubChem CID 63175981) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide
PubChem CID63175981
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide
SMILESCC(C)/C(N)=N\C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18N2O2S/c1-7(2)9(10)11-8-3-5-14(12,13)6-4-8/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyNYXBBVCVDCUIAZ-UHFFFAOYSA-N
XLogP0.58
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.58
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'-(3,4-dimethylcyclohexyl)-2-methylpropanimidamide
CID 64749964
1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine
CID 62364730
2-[(1,1-dioxothian-4-yl)amino]propanamide
CID 43545283
N'-(2-ethylcyclohexyl)-2-methylpropanimidamide
CID 63177348
N'-(2-ethylcyclopentyl)-2-methylpropanimidamide
CID 130964348
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 40546545
2-(1,1-dioxothian-4-yl)propan-2-amine
CID 82604372
N'-(N'-cyclopropylcarbamimidoyl)-1,1-dioxo-1,4-thiazinane-4-carboximidamide;hydrochloride
CID 18965221
1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine
CID 116513399
[amino-(1,1-dioxothian-4-yl)-phosphonomethyl]phosphonic acid
CID 88634579
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76915656

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide?
The IUPAC name of N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide (CID 63175981) is N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide.
What is the SMILES notation for N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide?
The canonical SMILES for N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide is CC(C)/C(N)=N\C1CCS(=O)(=O)CC1.
What is the InChIKey of N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide?
The InChIKey is NYXBBVCVDCUIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-7(2)9(10)11-8-3-5-14(12,13)6-4-8/h7-8H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide?
N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide has a molecular weight of 218.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide is sourced from PubChem (CID 63175981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).