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

C9H20N4O2S — CID 104884208

IUPAC1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
SMILESCCCN/C(=N\CC1CCS(=O)(=O)C1)NN
InChIInChI=1S/C9H20N4O2S/c1-2-4-11-9(13-10)12-6-8-3-5-16(14,15)7-8/h8H,2-7,10H2,1H3,(H2,11,12,13)
InChIKeyNEENLCWYJRPVQD-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.76
Rot. Bonds4

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

1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine (PubChem CID 104884208) has the molecular formula C9H20N4O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine.

Molecular Properties

Compound Name1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
PubChem CID104884208
Molecular FormulaC9H20N4O2S
Molecular Weight248.35 g/mol
Exact Mass248.13
IUPAC Name1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
SMILESCCCN/C(=N\CC1CCS(=O)(=O)C1)NN
InChIInChI=1S/C9H20N4O2S/c1-2-4-11-9(13-10)12-6-8-3-5-16(14,15)7-8/h8H,2-7,10H2,1H3,(H2,11,12,13)
InChIKeyNEENLCWYJRPVQD-UHFFFAOYSA-N
XLogP-0.76
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.76
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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 119146251
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 64866444
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111248208
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
CID 111691280
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971492
1-[3-(azepan-1-yl)propyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111325169
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
CID 111212745
1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
CID 104887516

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
The IUPAC name of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine (CID 104884208) is 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine.
What is the SMILES notation for 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
The canonical SMILES for 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine is CCCN/C(=N\CC1CCS(=O)(=O)C1)NN.
What is the InChIKey of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
The InChIKey is NEENLCWYJRPVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2S/c1-2-4-11-9(13-10)12-6-8-3-5-16(14,15)7-8/h8H,2-7,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine has a molecular weight of 248.35 g/mol, XLogP of -0.76, 4 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]-3-propylguanidine is sourced from PubChem (CID 104884208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).