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

C7H15N3O2S — CID 62359343

IUPAC1-(1,1-dioxothian-4-yl)-2-methylguanidine
SMILESC/N=C(\N)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15N3O2S/c1-9-7(8)10-6-2-4-13(11,12)5-3-6/h6H,2-5H2,1H3,(H3,8,9,10)
InChIKeyFVCVWJUFCNSIDP-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.90
Rot. Bonds1

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

1-(1,1-dioxothian-4-yl)-2-methylguanidine (PubChem CID 62359343) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-2-methylguanidine
PubChem CID62359343
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name1-(1,1-dioxothian-4-yl)-2-methylguanidine
SMILESC/N=C(\N)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H15N3O2S/c1-9-7(8)10-6-2-4-13(11,12)5-3-6/h6H,2-5H2,1H3,(H3,8,9,10)
InChIKeyFVCVWJUFCNSIDP-UHFFFAOYSA-N
XLogP-0.90
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-2-methylguanidine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-2-methylguanidine (CID 62359343) is 1-(1,1-dioxothian-4-yl)-2-methylguanidine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-2-methylguanidine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-2-methylguanidine is C/N=C(\N)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-2-methylguanidine?
The InChIKey is FVCVWJUFCNSIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-9-7(8)10-6-2-4-13(11,12)5-3-6/h6H,2-5H2,1H3,(H3,8,9,10).
What are the key properties of 1-(1,1-dioxothian-4-yl)-2-methylguanidine?
1-(1,1-dioxothian-4-yl)-2-methylguanidine has a molecular weight of 205.28 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-2-methylguanidine is sourced from PubChem (CID 62359343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).