N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide

C7H12N4O2S — CID 62898214

IUPACN,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide
SMILESCN(C)C(=O)CCn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C7H12N4O2S/c1-10(2)5(12)3-4-11-6(13)8-9-7(11)14/h3-4H2,1-2H3,(H,8,13)(H,9,14)
InChIKeyONIAPAMPVLONHD-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.29
Rot. Bonds3

About N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide

N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide (PubChem CID 62898214) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide
PubChem CID62898214
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC NameN,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide
SMILESCN(C)C(=O)CCn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C7H12N4O2S/c1-10(2)5(12)3-4-11-6(13)8-9-7(11)14/h3-4H2,1-2H3,(H,8,13)(H,9,14)
InChIKeyONIAPAMPVLONHD-UHFFFAOYSA-N
XLogP-0.29
TPSA73.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide?
The IUPAC name of N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide (CID 62898214) is N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide.
What is the SMILES notation for N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide?
The canonical SMILES for N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide is CN(C)C(=O)CCn1c(=O)[nH][nH]c1=S.
What is the InChIKey of N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide?
The InChIKey is ONIAPAMPVLONHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-10(2)5(12)3-4-11-6(13)8-9-7(11)14/h3-4H2,1-2H3,(H,8,13)(H,9,14).
What are the key properties of N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide?
N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide has a molecular weight of 216.27 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide is sourced from PubChem (CID 62898214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).