N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide

C20H22N4OS — CID 135587926

IUPACN-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide
SMILESCCc1ccccc1/N=C1/NN=C(c2ccc(CNC(C)=O)cc2)CS1
InChIInChI=1S/C20H22N4OS/c1-3-16-6-4-5-7-18(16)22-20-24-23-19(13-26-20)17-10-8-15(9-11-17)12-21-14(2)25/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyFDKOTDMDTZDQTC-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.61
Rot. Bonds5

About N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide

N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide (PubChem CID 135587926) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide
PubChem CID135587926
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide
SMILESCCc1ccccc1/N=C1/NN=C(c2ccc(CNC(C)=O)cc2)CS1
InChIInChI=1S/C20H22N4OS/c1-3-16-6-4-5-7-18(16)22-20-24-23-19(13-26-20)17-10-8-15(9-11-17)12-21-14(2)25/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyFDKOTDMDTZDQTC-UHFFFAOYSA-N
XLogP3.61
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]ethyl]acetamide
CID 135903787
N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135672954
N-[4-(2-propylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135673041
N-[4-[2-(2-methoxyethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide
CID 135439325
N-[4-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]propanamide
CID 135672885
N-[(Z)-(5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-ylidene)amino]aniline
CID 135759050
ethane;N-[(4-ethylphenyl)methyl]acetamide
CID 143474952
1-[5-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 135512163
ethane;N-[(2-ethylphenyl)methyl]acetamide
CID 142489172
N-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135454497
N-[[4-(2-aminophenyl)phenyl]methyl]acetamide
CID 171795259
N-[5-(2-cyclopropylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-hydroxyphenyl]acetamide
CID 135903791

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide (CID 135587926) is N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide is CCc1ccccc1/N=C1/NN=C(c2ccc(CNC(C)=O)cc2)CS1.
What is the InChIKey of N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide?
The InChIKey is FDKOTDMDTZDQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-3-16-6-4-5-7-18(16)22-20-24-23-19(13-26-20)17-10-8-15(9-11-17)12-21-14(2)25/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide?
N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 135587926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).