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

C12H16N4OS — CID 118986521

IUPAC2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide
SMILESCN1NC(C)(CC(=O)Nc2ccccc2)NC1=S
InChIInChI=1S/C12H16N4OS/c1-12(14-11(18)16(2)15-12)8-10(17)13-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyDZFNWBIEHDBKFN-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.06
Rot. Bonds3

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

2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide (PubChem CID 118986521) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide
PubChem CID118986521
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide
SMILESCN1NC(C)(CC(=O)Nc2ccccc2)NC1=S
InChIInChI=1S/C12H16N4OS/c1-12(14-11(18)16(2)15-12)8-10(17)13-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyDZFNWBIEHDBKFN-UHFFFAOYSA-N
XLogP1.06
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-methyl-1-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]-N-phenylacetamide
CID 686434
S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
gold;N-phenyl-2-sulfanylacetamide
CID 138394114
2-methoxysulfanyl-N-phenylacetamide
CID 67646949
3-oxo-N-phenylbutanamide
CID 161275903
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
3-anilino-N-phenyl-3-sulfanylidenepropanamide
CID 2771545
ethane;methane;N-phenylpropanamide
CID 159778408
(2-anilino-2-oxoethyl)sulfanium
CID 153278909
3,3-dimethyl-1-N,2-N-diphenyldiaziridine-1,2-dicarboxamide
CID 2831867
2-[(3R)-3-acetamido-1-methyl-2-oxoindol-3-yl]-N-phenylacetamide
CID 40946799
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide?
The IUPAC name of 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide (CID 118986521) is 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide?
The canonical SMILES for 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide is CN1NC(C)(CC(=O)Nc2ccccc2)NC1=S.
What is the InChIKey of 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide?
The InChIKey is DZFNWBIEHDBKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-12(14-11(18)16(2)15-12)8-10(17)13-9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide?
2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide has a molecular weight of 264.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-yl)-N-phenylacetamide is sourced from PubChem (CID 118986521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).