N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide

C9H18N2O2S — CID 115337478

IUPACN'-tert-butyl-1,1-dioxothiolane-3-carboximidamide
SMILESCC(C)(C)/N=C(\N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)11-8(10)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3,(H2,10,11)
InChIKeyXPSZELPEHHGIMF-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.58
Rot. Bonds1

About N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide

N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide (PubChem CID 115337478) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide.

Molecular Properties

Compound NameN'-tert-butyl-1,1-dioxothiolane-3-carboximidamide
PubChem CID115337478
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN'-tert-butyl-1,1-dioxothiolane-3-carboximidamide
SMILESCC(C)(C)/N=C(\N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)11-8(10)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3,(H2,10,11)
InChIKeyXPSZELPEHHGIMF-UHFFFAOYSA-N
XLogP0.58
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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

1,1-dioxothiolane-3-carboximidamide
CID 61057340
N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 77050135
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876
1-(1,1-dioxothiolan-3-yl)-4-methoxy-4-methylpentan-1-one
CID 103024539
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 79652406
N-[3-(aminomethyl)pentan-3-yl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119571971
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
N-(1,1-dicyclopropylpropyl)-1,1-dioxothiolane-3-carboxamide
CID 126818457
N'-tert-butyl-2-methylcyclopropane-1-carboximidamide
CID 65421542
(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methanone
CID 82840284
(3R)-N',N'-dimethyl-1,1-dioxothiolane-3-carbohydrazide
CID 9092671
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide?
The IUPAC name of N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide (CID 115337478) is N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide.
What is the SMILES notation for N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide?
The canonical SMILES for N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide is CC(C)(C)/N=C(\N)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide?
The InChIKey is XPSZELPEHHGIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(2,3)11-8(10)7-4-5-14(12,13)6-7/h7H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide?
N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide has a molecular weight of 218.32 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-1,1-dioxothiolane-3-carboximidamide is sourced from PubChem (CID 115337478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).