4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H17N3OS2 — CID 18864320

IUPAC4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1
InChIInChI=1S/C18H17N3OS2/c1-12-7-9-14(10-8-12)16(22)19-17-20-21-18(24-17)23-11-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,19,20,22)
InChIKeyTUYHAXSJUDQPJR-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.70
Rot. Bonds5

About 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18864320) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18864320
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1
InChIInChI=1S/C18H17N3OS2/c1-12-7-9-14(10-8-12)16(22)19-17-20-21-18(24-17)23-11-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,19,20,22)
InChIKeyTUYHAXSJUDQPJR-UHFFFAOYSA-N
XLogP4.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44957715
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18864357
4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832856
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
2-ethoxy-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1266603
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833310
3,5,7-trimethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 18864682

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 18864320) is 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is TUYHAXSJUDQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-12-7-9-14(10-8-12)16(22)19-17-20-21-18(24-17)23-11-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,19,20,22).
What are the key properties of 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 355.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18864320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).