N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

C18H17N5O3S — CID 135672954

IUPACN-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-17(24)19-13-9-7-12(8-10-13)15-11-27-18(22-21-15)20-14-5-3-4-6-16(14)23(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,20,22)
InChIKeyTYYCLKALWVPYFL-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.67
Rot. Bonds5

About N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide

N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (PubChem CID 135672954) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
PubChem CID135672954
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-17(24)19-13-9-7-12(8-10-13)15-11-27-18(22-21-15)20-14-5-3-4-6-16(14)23(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,20,22)
InChIKeyTYYCLKALWVPYFL-UHFFFAOYSA-N
XLogP3.67
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylsulfonylphenyl)-N-(2-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135558564
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
3-methyl-N-[4-[2-(2-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]butanamide
CID 135909014
N-[4-(2-phenylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135512181
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-(2-morpholin-4-ium-4-ylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide
CID 135828350
N-[4-(2-propylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]acetamide
CID 135673041
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-(2-ethylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methyl]acetamide
CID 135587926
N-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The IUPAC name of N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide (CID 135672954) is N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is CCC(=O)Nc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1.
What is the InChIKey of N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
The InChIKey is TYYCLKALWVPYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-2-17(24)19-13-9-7-12(8-10-13)15-11-27-18(22-21-15)20-14-5-3-4-6-16(14)23(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,20,22).
What are the key properties of N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide?
N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide has a molecular weight of 383.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-nitrophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]propanamide is sourced from PubChem (CID 135672954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).