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

C21H24N4OS — CID 135909014

IUPAC3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide
SMILESCc1ccccc1/N=C1/NN=C(c2ccc(NC(=O)CC(C)C)cc2)CS1
InChIInChI=1S/C21H24N4OS/c1-14(2)12-20(26)22-17-10-8-16(9-11-17)19-13-27-21(25-24-19)23-18-7-5-4-6-15(18)3/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyKJSKEKCTJRKUJX-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.71
Rot. Bonds5

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

3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide (PubChem CID 135909014) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide
PubChem CID135909014
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide
SMILESCc1ccccc1/N=C1/NN=C(c2ccc(NC(=O)CC(C)C)cc2)CS1
InChIInChI=1S/C21H24N4OS/c1-14(2)12-20(26)22-17-10-8-16(9-11-17)19-13-27-21(25-24-19)23-18-7-5-4-6-15(18)3/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyKJSKEKCTJRKUJX-UHFFFAOYSA-N
XLogP4.71
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.71
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-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849
N-[4-[2-(3-bromophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135954974
N-[4-[2-(2,4-dimethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide;hydrochloride
CID 135802474
N-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
N-[4-(2-ethylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]propanamide
CID 135437918
N-[4-(2-benzylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]propanamide
CID 135672885
5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135556764
N-[4-[2-[(2S)-1-methoxypropan-2-yl]imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135774929
N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135949795
N-[[4-[2-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide
CID 135587926
N-[4-[2-(2-methoxyethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide
CID 135439325
N-[4-[2-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135828350

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide (CID 135909014) is 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide is Cc1ccccc1/N=C1/NN=C(c2ccc(NC(=O)CC(C)C)cc2)CS1.
What is the InChIKey of 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide?
The InChIKey is KJSKEKCTJRKUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14(2)12-20(26)22-17-10-8-16(9-11-17)19-13-27-21(25-24-19)23-18-7-5-4-6-15(18)3/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide?
3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide has a molecular weight of 380.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide is sourced from PubChem (CID 135909014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).