1-(1,1-dioxothian-3-yl)-2-ethylguanidine

C8H17N3O2S — CID 63922578

IUPAC1-(1,1-dioxothian-3-yl)-2-ethylguanidine
SMILESCC/N=C(\N)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S/c1-2-10-8(9)11-7-4-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H3,9,10,11)
InChIKeyCEROFQQFGRMJDT-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.51
Rot. Bonds2

About 1-(1,1-dioxothian-3-yl)-2-ethylguanidine

1-(1,1-dioxothian-3-yl)-2-ethylguanidine (PubChem CID 63922578) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-2-ethylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-2-ethylguanidine
PubChem CID63922578
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name1-(1,1-dioxothian-3-yl)-2-ethylguanidine
SMILESCC/N=C(\N)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S/c1-2-10-8(9)11-7-4-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H3,9,10,11)
InChIKeyCEROFQQFGRMJDT-UHFFFAOYSA-N
XLogP-0.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.51
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'}

Analyze 1-(1,1-dioxothian-3-yl)-2-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
CID 62361732
2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
CID 63924377
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothian-4-yl)-2-propylguanidine
CID 62364853
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77013110
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
2-ethyl-1-(oxan-4-yl)guanidine
CID 62361758

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-2-ethylguanidine?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-2-ethylguanidine (CID 63922578) is 1-(1,1-dioxothian-3-yl)-2-ethylguanidine.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-2-ethylguanidine?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-2-ethylguanidine is CC/N=C(\N)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-2-ethylguanidine?
The InChIKey is CEROFQQFGRMJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-2-10-8(9)11-7-4-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H3,9,10,11).
What are the key properties of 1-(1,1-dioxothian-3-yl)-2-ethylguanidine?
1-(1,1-dioxothian-3-yl)-2-ethylguanidine has a molecular weight of 219.31 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-2-ethylguanidine is sourced from PubChem (CID 63922578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).