5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H12N4O2S — CID 169353770

IUPAC5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(-c3ccc(N=C=O)cc3)s2)cc1
InChIInChI=1S/C17H12N4O2S/c1-11-2-6-14(7-3-11)19-15(23)17-21-20-16(24-17)12-4-8-13(9-5-12)18-10-22/h2-9H,1H3,(H,19,23)
InChIKeyXOYIXVDGGXJFTI-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.73
Rot. Bonds4

About 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 169353770) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID169353770
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(-c3ccc(N=C=O)cc3)s2)cc1
InChIInChI=1S/C17H12N4O2S/c1-11-2-6-14(7-3-11)19-15(23)17-21-20-16(24-17)12-4-8-13(9-5-12)18-10-22/h2-9H,1H3,(H,19,23)
InChIKeyXOYIXVDGGXJFTI-UHFFFAOYSA-N
XLogP3.73
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50775778
3-isocyanato-N-(4-methylphenyl)benzamide
CID 169353489
5-N-cycloheptyl-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353871
methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
5-N-[2-(furan-2-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353927
5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319810
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
2,5-bis(4-methylphenyl)-1,3,4-thiadiazole
CID 12680531
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
5-[(Z)-2-(2-bromophenyl)-1-chloroethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46583733
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 169353770) is 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(-c3ccc(N=C=O)cc3)s2)cc1.
What is the InChIKey of 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XOYIXVDGGXJFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-11-2-6-14(7-3-11)19-15(23)17-21-20-16(24-17)12-4-8-13(9-5-12)18-10-22/h2-9H,1H3,(H,19,23).
What are the key properties of 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 336.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanatophenyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 169353770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).