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

C17H18N4O2S2 — CID 135623647

IUPACN-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc(/N=C2/NN=C(c3ccc(NS(C)(=O)=O)cc3)CS2)cc1
InChIInChI=1S/C17H18N4O2S2/c1-12-3-7-14(8-4-12)18-17-20-19-16(11-24-17)13-5-9-15(10-6-13)21-25(2,22)23/h3-10,21H,11H2,1-2H3,(H,18,20)
InChIKeyGWPWVJNSDSFVLZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.09
Rot. Bonds4

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

N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide (PubChem CID 135623647) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide
PubChem CID135623647
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC NameN-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc(/N=C2/NN=C(c3ccc(NS(C)(=O)=O)cc3)CS2)cc1
InChIInChI=1S/C17H18N4O2S2/c1-12-3-7-14(8-4-12)18-17-20-19-16(11-24-17)13-5-9-15(10-6-13)21-25(2,22)23/h3-10,21H,11H2,1-2H3,(H,18,20)
InChIKeyGWPWVJNSDSFVLZ-UHFFFAOYSA-N
XLogP3.09
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide
CID 135908335
N-[4-[2-(4-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-3-methylbutanamide
CID 135672849
5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672842
N-[4-(2-tert-butylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 135569712
5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 137301730
N-[4-[2-(2-methoxyethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]acetamide
CID 135439325
5-(3-fluorophenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135728913
N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135893457
N-[4-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081210
(Z)-5-(3-methylsulfonylphenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136541353
5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135569723
N-[4-(2-cyclohexylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]-2-methylpropanamide
CID 135879243

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide (CID 135623647) is N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide is Cc1ccc(/N=C2/NN=C(c3ccc(NS(C)(=O)=O)cc3)CS2)cc1.
What is the InChIKey of N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide?
The InChIKey is GWPWVJNSDSFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c1-12-3-7-14(8-4-12)18-17-20-19-16(11-24-17)13-5-9-15(10-6-13)21-25(2,22)23/h3-10,21H,11H2,1-2H3,(H,18,20).
What are the key properties of N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide has a molecular weight of 374.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 135623647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).