1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

C7H15N3O2S — CID 62360080

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S/c1-9-7(8)10-4-6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H3,8,9,10)
InChIKeyCASNHSSHHIWFIJ-UHFFFAOYSA-N
MW205.28 g/mol
LogP-1.04
Rot. Bonds2

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (PubChem CID 62360080) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
PubChem CID62360080
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S/c1-9-7(8)10-4-6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H3,8,9,10)
InChIKeyCASNHSSHHIWFIJ-UHFFFAOYSA-N
XLogP-1.04
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-1.04
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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Related Compounds

1-Cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 62133068
N-[(1,1-dioxothiolan-3-yl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 62133069
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 62133253
1-(1,1-Dioxothiolan-3-yl)-2-methylguanidine
CID 62358979
2-Methyl-1-(3-methylsulfonylpropyl)guanidine
CID 62359165
1-(1,1-Dioxothiolan-3-yl)-2-ethylguanidine
CID 62361510
1-(1,1-Dioxothiolan-3-yl)-2-propylguanidine
CID 62361511
1-(1,1-Dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
CID 62361732
2-(2-Methylpropyl)-1-(3-methylsulfonylpropyl)guanidine
CID 62362661
2-[(1,1-Dioxothiolan-3-yl)methyl]-1-ethylguanidine
CID 62363543
2-[(1,1-Dioxothiolan-3-yl)methyl]-1-propylguanidine
CID 62363544

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine (CID 62360080) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is C/N=C(\N)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
The InChIKey is CASNHSSHHIWFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-9-7(8)10-4-6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H3,8,9,10).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine?
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine has a molecular weight of 205.28 g/mol, XLogP of -1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 62360080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).