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

C9H19N3O2S — CID 62364853

IUPAC1-(1,1-dioxothian-4-yl)-2-propylguanidine
SMILESCCC/N=C(\N)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-2-5-11-9(10)12-8-3-6-15(13,14)7-4-8/h8H,2-7H2,1H3,(H3,10,11,12)
InChIKeySDFIDXMXYZSYGM-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.12
Rot. Bonds3

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

1-(1,1-dioxothian-4-yl)-2-propylguanidine (PubChem CID 62364853) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-2-propylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-2-propylguanidine
PubChem CID62364853
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-(1,1-dioxothian-4-yl)-2-propylguanidine
SMILESCCC/N=C(\N)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-2-5-11-9(10)12-8-3-6-15(13,14)7-4-8/h8H,2-7H2,1H3,(H3,10,11,12)
InChIKeySDFIDXMXYZSYGM-UHFFFAOYSA-N
XLogP-0.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.12
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

4-[(N'-propylcarbamimidoyl)amino]cyclohexane-1-carboxamide
CID 62363981
1-(1-methylpyrrolidin-3-yl)-2-propylguanidine
CID 62363794
1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
CID 62361732
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
1-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
1-cyclohexyl-2-octylguanidine
CID 113337391
2-[6-[[amino-(cyclopropylamino)methylidene]amino]hexyl]-1-cyclopropylguanidine
CID 110062172
4-[[amino-(cyclopropylamino)methylidene]amino]butanamide
CID 62363959
1-cyclopropyl-2-(3-methylbutyl)guanidine
CID 62362173
2-(3-butoxypropyl)-1-cyclopentylguanidine
CID 113229344
1-(2,3-dimethylcyclopentyl)-2-propylguanidine
CID 64922025

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-2-propylguanidine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-2-propylguanidine (CID 62364853) is 1-(1,1-dioxothian-4-yl)-2-propylguanidine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-2-propylguanidine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-2-propylguanidine is CCC/N=C(\N)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-2-propylguanidine?
The InChIKey is SDFIDXMXYZSYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-2-5-11-9(10)12-8-3-6-15(13,14)7-4-8/h8H,2-7H2,1H3,(H3,10,11,12).
What are the key properties of 1-(1,1-dioxothian-4-yl)-2-propylguanidine?
1-(1,1-dioxothian-4-yl)-2-propylguanidine has a molecular weight of 233.34 g/mol, XLogP of -0.12, 3 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-propylguanidine is sourced from PubChem (CID 62364853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).