N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide

C29H24N4OS2 — CID 3700758

IUPACN-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCOc1ccc(-n2c(=S)n(-c3ccccc3)s/c2=N\C(=N\c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H24N4OS2/c1-21-13-15-23(16-14-21)30-27(22-9-5-3-6-10-22)31-28-32(24-17-19-26(34-2)20-18-24)29(35)33(36-28)25-11-7-4-8-12-25/h3-20H,1-2H3/b30-27+,31-28-
InChIKeyLGRAZKKLUILWPD-UCOKIVQFSA-N
MW508.67 g/mol
LogP7.06
Rot. Bonds5

About N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide

N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide (PubChem CID 3700758) has the molecular formula C29H24N4OS2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
PubChem CID3700758
Molecular FormulaC29H24N4OS2
Molecular Weight508.67 g/mol
Exact Mass508.14
IUPAC NameN-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCOc1ccc(-n2c(=S)n(-c3ccccc3)s/c2=N\C(=N\c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H24N4OS2/c1-21-13-15-23(16-14-21)30-27(22-9-5-3-6-10-22)31-28-32(24-17-19-26(34-2)20-18-24)29(35)33(36-28)25-11-7-4-8-12-25/h3-20H,1-2H3/b30-27+,31-28-
InChIKeyLGRAZKKLUILWPD-UCOKIVQFSA-N
XLogP7.06
TPSA43.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2,2-dichloro-1-(4-methylphenyl)sulfonylethenyl]-4-(4-methoxyphenyl)-3-oxo-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide
CID 3538509
N-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide
CID 135497512
N-[3-(4-methoxyphenyl)-5-methyl-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-2-ylidene]-4-methyl-N'-phenylbenzenecarboximidamide
CID 135497511
methyl (3R)-4-(4-methoxyphenyl)-5-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]imino-3-(trichloromethyl)-1,2,4-thiadiazolidine-2-carboxylate
CID 98144181
5-(4-methoxyphenyl)imino-4-phenyl-1,2,4-dithiazolidine-3-thione
CID 57148854
N-(1,3-dithiolan-2-ylidene)-N'-(4-methylphenyl)benzenecarboximidamide
CID 56693253
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
(Z)-3-hydroxy-N'-(4-methoxyphenyl)-3-phenylprop-2-enimidamide
CID 135399881
N-[[4-(4-methoxyphenyl)-5-[2-(4-methylphenyl)-1-phenylethenyl]imino-1,2,4-thiadiazol-3-yl]methyl]-4-methylbenzamide
CID 3824084
5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 10709139
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
methyl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 11659050

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide (CID 3700758) is N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide is COc1ccc(-n2c(=S)n(-c3ccccc3)s/c2=N\C(=N\c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
The InChIKey is LGRAZKKLUILWPD-UCOKIVQFSA-N. The full InChI is InChI=1S/C29H24N4OS2/c1-21-13-15-23(16-14-21)30-27(22-9-5-3-6-10-22)31-28-32(24-17-19-26(34-2)20-18-24)29(35)33(36-28)25-11-7-4-8-12-25/h3-20H,1-2H3/b30-27+,31-28-.
What are the key properties of N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide?
N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide has a molecular weight of 508.67 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-2-phenyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-ylidene]-N'-(4-methylphenyl)benzenecarboximidamide is sourced from PubChem (CID 3700758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).