2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole

C14H14N4S4 — CID 2174324

IUPAC2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1
InChIInChI=1S/C14H14N4S4/c1-9-15-17-13(21-9)19-7-11-4-3-5-12(6-11)8-20-14-18-16-10(2)22-14/h3-6H,7-8H2,1-2H3
InChIKeyLNSQULCBESGQSB-UHFFFAOYSA-N
MW366.56 g/mol
LogP4.59
Rot. Bonds6

About 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole

2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 2174324) has the molecular formula C14H14N4S4 and a molecular weight of 366.56 g/mol. Its IUPAC name is 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID2174324
Molecular FormulaC14H14N4S4
Molecular Weight366.56 g/mol
Exact Mass366.01
IUPAC Name2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1
InChIInChI=1S/C14H14N4S4/c1-9-15-17-13(21-9)19-7-11-4-3-5-12(6-11)8-20-14-18-16-10(2)22-14/h3-6H,7-8H2,1-2H3
InChIKeyLNSQULCBESGQSB-UHFFFAOYSA-N
XLogP4.59
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole (CID 2174324) is 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole is Cc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1.
What is the InChIKey of 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is LNSQULCBESGQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S4/c1-9-15-17-13(21-9)19-7-11-4-3-5-12(6-11)8-20-14-18-16-10(2)22-14/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole?
2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 366.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2174324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).