1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine

C9H20N4O3S — CID 104883029

IUPAC1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(=N/C1CCS(=O)(=O)C1)NN
InChIInChI=1S/C9H20N4O3S/c1-7(5-16-2)11-9(13-10)12-8-3-4-17(14,15)6-8/h7-8H,3-6,10H2,1-2H3,(H2,11,12,13)
InChIKeySTOUOIOENOXBNG-UHFFFAOYSA-N
MW264.35 g/mol
LogP-1.38
Rot. Bonds4

About 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine

1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 104883029) has the molecular formula C9H20N4O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine
PubChem CID104883029
Molecular FormulaC9H20N4O3S
Molecular Weight264.35 g/mol
Exact Mass264.13
IUPAC Name1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(=N/C1CCS(=O)(=O)C1)NN
InChIInChI=1S/C9H20N4O3S/c1-7(5-16-2)11-9(13-10)12-8-3-4-17(14,15)6-8/h7-8H,3-6,10H2,1-2H3,(H2,11,12,13)
InChIKeySTOUOIOENOXBNG-UHFFFAOYSA-N
XLogP-1.38
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine (CID 104883029) is 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(=N/C1CCS(=O)(=O)C1)NN.
What is the InChIKey of 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is STOUOIOENOXBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O3S/c1-7(5-16-2)11-9(13-10)12-8-3-4-17(14,15)6-8/h7-8H,3-6,10H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine?
1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 264.35 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1,1-dioxothiolan-3-yl)-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 104883029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).