2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

C19H22N4OS2 — CID 135877232

IUPAC2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C2=NN/C(=N/CCc3cccs3)SC2)cc1
InChIInChI=1S/C19H22N4OS2/c1-13(2)18(24)21-15-7-5-14(6-8-15)17-12-26-19(23-22-17)20-10-9-16-4-3-11-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyFAUGHJRPYZZWQL-UHFFFAOYSA-N
MW386.55 g/mol
LogP3.98
Rot. Bonds6

About 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (PubChem CID 135877232) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
PubChem CID135877232
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC Name2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C2=NN/C(=N/CCc3cccs3)SC2)cc1
InChIInChI=1S/C19H22N4OS2/c1-13(2)18(24)21-15-7-5-14(6-8-15)17-12-26-19(23-22-17)20-10-9-16-4-3-11-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyFAUGHJRPYZZWQL-UHFFFAOYSA-N
XLogP3.98
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-cyclohexylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]-2-methylpropanamide
CID 135879243
N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135828350
N-[4-(2-methylpropanoylamino)phenyl]-4-thiophen-2-ylbutanamide
CID 26907103
N-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
2-methyl-N-[4-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]propanamide
CID 101148243
5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135877229
N-[4-[2-(furan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135437872
N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135774929
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 51332838
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
1-[4-(2-methylpropanoylamino)phenyl]-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 53110454
N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide
CID 135587926

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (CID 135877232) is 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is CC(C)C(=O)Nc1ccc(C2=NN/C(=N/CCc3cccs3)SC2)cc1.
What is the InChIKey of 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The InChIKey is FAUGHJRPYZZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-13(2)18(24)21-15-7-5-14(6-8-15)17-12-26-19(23-22-17)20-10-9-16-4-3-11-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide has a molecular weight of 386.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-(2-thiophen-2-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is sourced from PubChem (CID 135877232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).