2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole

C14H13N3S2 — CID 2747618

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILESCc1ccc(CSc2nnc(-n3cccc3)s2)cc1
InChIInChI=1S/C14H13N3S2/c1-11-4-6-12(7-5-11)10-18-14-16-15-13(19-14)17-8-2-3-9-17/h2-9H,10H2,1H3
InChIKeyDYTVYMKPPAYXHU-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.93
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole

2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole (PubChem CID 2747618) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole
PubChem CID2747618
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILESCc1ccc(CSc2nnc(-n3cccc3)s2)cc1
InChIInChI=1S/C14H13N3S2/c1-11-4-6-12(7-5-11)10-18-14-16-15-13(19-14)17-8-2-3-9-17/h2-9H,10H2,1H3
InChIKeyDYTVYMKPPAYXHU-UHFFFAOYSA-N
XLogP3.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazole
CID 134122259
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
2-benzylsulfanyl-5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazole
CID 30863381
4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 18814012
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5269857
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 6319053
4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189129
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
5-[2-(4-methylphenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 83478435
7-methyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 28538471

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole (CID 2747618) is 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole is Cc1ccc(CSc2nnc(-n3cccc3)s2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole?
The InChIKey is DYTVYMKPPAYXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-11-4-6-12(7-5-11)10-18-14-16-15-13(19-14)17-8-2-3-9-17/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole?
2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole has a molecular weight of 287.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-5-pyrrol-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 2747618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).