N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide

C9H19N3O2S — CID 104521937

IUPACN-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide
SMILESCC(C)/N=C(\NN)C1CCCCS1(=O)=O
InChIInChI=1S/C9H19N3O2S/c1-7(2)11-9(12-10)8-5-3-4-6-15(8,13)14/h7-8H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyJAGGCUZUPMXMEJ-UHFFFAOYSA-N
MW233.34 g/mol
LogP0.22
Rot. Bonds2

About N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide

N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide (PubChem CID 104521937) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide.

Molecular Properties

Compound NameN-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide
PubChem CID104521937
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC NameN-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide
SMILESCC(C)/N=C(\NN)C1CCCCS1(=O)=O
InChIInChI=1S/C9H19N3O2S/c1-7(2)11-9(12-10)8-5-3-4-6-15(8,13)14/h7-8H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyJAGGCUZUPMXMEJ-UHFFFAOYSA-N
XLogP0.22
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothian-4-yl)propanimidamide
CID 63175920
N'-(1,1-dioxothian-4-yl)butanimidamide
CID 63175921
N'-(1,1-dioxothian-3-yl)butanimidamide
CID 63916150
N'-(1,1-dioxothian-3-yl)propanimidamide
CID 63916349
N-amino-N'-cyclopentyl-2-methylsulfonylethanimidamide
CID 64012836
N-amino-N'-cyclohexyl-2-methyl-2-methylsulfonylpropanimidamide
CID 64013034
N-amino-N'-cyclohexyl-2-methylsulfonylethanimidamide
CID 64013035
N-amino-N'-cycloheptyl-2-methylsulfonylethanimidamide
CID 64013037
N-amino-N'-cyclohexyl-1,1-dioxothiolane-3-carboximidamide
CID 64906662
N-amino-N'-ethylthiane-2-carboximidamide
CID 80596025
N-amino-N'-propylthiane-2-carboximidamide
CID 80596125
N-amino-N'-propan-2-ylthiane-2-carboximidamide
CID 80596126

Frequently Asked Questions

What is the IUPAC name of N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide?
The IUPAC name of N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide (CID 104521937) is N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide.
What is the SMILES notation for N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide?
The canonical SMILES for N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide is CC(C)/N=C(\NN)C1CCCCS1(=O)=O.
What is the InChIKey of N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide?
The InChIKey is JAGGCUZUPMXMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-7(2)11-9(12-10)8-5-3-4-6-15(8,13)14/h7-8H,3-6,10H2,1-2H3,(H,11,12).
What are the key properties of N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide?
N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide has a molecular weight of 233.34 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide is sourced from PubChem (CID 104521937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).