N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide

C7H11N3S3 — CID 44544237

IUPACN,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide
SMILESCCN(/C=N/c1nc(=S)ss1)CC
InChIInChI=1S/C7H11N3S3/c1-3-10(4-2)5-8-6-9-7(11)13-12-6/h5H,3-4H2,1-2H3/b8-5+
InChIKeyBBWROBXLTFDUFQ-VMPITWQZSA-N
MW233.39 g/mol
LogP2.94
Rot. Bonds4

About N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide

N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide (PubChem CID 44544237) has the molecular formula C7H11N3S3 and a molecular weight of 233.39 g/mol. Its IUPAC name is N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide.

Molecular Properties

Compound NameN,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide
PubChem CID44544237
Molecular FormulaC7H11N3S3
Molecular Weight233.39 g/mol
Exact Mass233.01
IUPAC NameN,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide
SMILESCCN(/C=N/c1nc(=S)ss1)CC
InChIInChI=1S/C7H11N3S3/c1-3-10(4-2)5-8-6-9-7(11)13-12-6/h5H,3-4H2,1-2H3/b8-5+
InChIKeyBBWROBXLTFDUFQ-VMPITWQZSA-N
XLogP2.94
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide?
The IUPAC name of N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide (CID 44544237) is N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide.
What is the SMILES notation for N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide?
The canonical SMILES for N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide is CCN(/C=N/c1nc(=S)ss1)CC.
What is the InChIKey of N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide?
The InChIKey is BBWROBXLTFDUFQ-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11N3S3/c1-3-10(4-2)5-8-6-9-7(11)13-12-6/h5H,3-4H2,1-2H3/b8-5+.
What are the key properties of N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide?
N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide has a molecular weight of 233.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-(5-sulfanylidene-1,2,4-dithiazol-3-yl)methanimidamide is sourced from PubChem (CID 44544237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).