N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide

C9H20N4O2S — CID 102888020

IUPACN-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide
SMILESCCC/N=C(\NN)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C9H20N4O2S/c1-3-4-11-9(12-10)13-5-6-16(14,15)7-8(13)2/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyGPPVLEJLNJHKIO-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.67
Rot. Bonds2

About N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide

N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide (PubChem CID 102888020) has the molecular formula C9H20N4O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide.

Molecular Properties

Compound NameN-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide
PubChem CID102888020
Molecular FormulaC9H20N4O2S
Molecular Weight248.35 g/mol
Exact Mass248.13
IUPAC NameN-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide
SMILESCCC/N=C(\NN)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C9H20N4O2S/c1-3-4-11-9(12-10)13-5-6-16(14,15)7-8(13)2/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyGPPVLEJLNJHKIO-UHFFFAOYSA-N
XLogP-0.67
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.67
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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Frequently Asked Questions

What is the IUPAC name of N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide?
The IUPAC name of N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide (CID 102888020) is N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide.
What is the SMILES notation for N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide?
The canonical SMILES for N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide is CCC/N=C(\NN)N1CCS(=O)(=O)CC1C.
What is the InChIKey of N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide?
The InChIKey is GPPVLEJLNJHKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2S/c1-3-4-11-9(12-10)13-5-6-16(14,15)7-8(13)2/h8H,3-7,10H2,1-2H3,(H,11,12).
What are the key properties of N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide?
N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide has a molecular weight of 248.35 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-3-methyl-1,1-dioxo-N'-propyl-1,4-thiazinane-4-carboximidamide is sourced from PubChem (CID 102888020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).