1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine

C7H16N4O2S — CID 104882020

IUPAC1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine
SMILESC/N=C(\NN)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H16N4O2S/c1-9-7(11-8)10-6-2-4-14(12,13)5-3-6/h6H,2-5,8H2,1H3,(H2,9,10,11)
InChIKeyBAPYGYZLUUCTEO-UHFFFAOYSA-N
MW220.30 g/mol
LogP-1.40
Rot. Bonds1

About 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine

1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine (PubChem CID 104882020) has the molecular formula C7H16N4O2S and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine
PubChem CID104882020
Molecular FormulaC7H16N4O2S
Molecular Weight220.30 g/mol
Exact Mass220.10
IUPAC Name1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine
SMILESC/N=C(\NN)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H16N4O2S/c1-9-7(11-8)10-6-2-4-14(12,13)5-3-6/h6H,2-5,8H2,1H3,(H2,9,10,11)
InChIKeyBAPYGYZLUUCTEO-UHFFFAOYSA-N
XLogP-1.40
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
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 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine?
The IUPAC name of 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine (CID 104882020) is 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine.
What is the SMILES notation for 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine?
The canonical SMILES for 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine is C/N=C(\NN)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine?
The InChIKey is BAPYGYZLUUCTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O2S/c1-9-7(11-8)10-6-2-4-14(12,13)5-3-6/h6H,2-5,8H2,1H3,(H2,9,10,11).
What are the key properties of 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine?
1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine has a molecular weight of 220.30 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,1-dioxothian-4-yl)-2-methylguanidine is sourced from PubChem (CID 104882020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).