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

C6H14N4O2S — CID 64866444

IUPAC1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESNN/C(N)=N/CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H14N4O2S/c7-6(10-8)9-3-5-1-2-13(11,12)4-5/h5H,1-4,8H2,(H3,7,9,10)
InChIKeyBSLQXHBKLMVJSG-UHFFFAOYSA-N
MW206.27 g/mol
LogP-1.80
Rot. Bonds2

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

1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (PubChem CID 64866444) has the molecular formula C6H14N4O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
PubChem CID64866444
Molecular FormulaC6H14N4O2S
Molecular Weight206.27 g/mol
Exact Mass206.08
IUPAC Name1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESNN/C(N)=N/CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H14N4O2S/c7-6(10-8)9-3-5-1-2-13(11,12)4-5/h5H,1-4,8H2,(H3,7,9,10)
InChIKeyBSLQXHBKLMVJSG-UHFFFAOYSA-N
XLogP-1.80
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-1.80
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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Related Compounds

1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119118287
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208
1-amino-2-(cyclohexylmethyl)guanidine
CID 64867312
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111204110
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111045921
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
CID 111212745
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (CID 64866444) is 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is NN/C(N)=N/CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The InChIKey is BSLQXHBKLMVJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2S/c7-6(10-8)9-3-5-1-2-13(11,12)4-5/h5H,1-4,8H2,(H3,7,9,10).
What are the key properties of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine has a molecular weight of 206.27 g/mol, XLogP of -1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 64866444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).