2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole

C12H14N6S3 — CID 52662332

IUPAC2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCn1ccnc1CSc1nnc(SCc2nccn2C)s1
InChIInChI=1S/C12H14N6S3/c1-17-5-3-13-9(17)7-19-11-15-16-12(21-11)20-8-10-14-4-6-18(10)2/h3-6H,7-8H2,1-2H3
InChIKeyLIWOQHBQEIRPKI-UHFFFAOYSA-N
MW338.49 g/mol
LogP2.59
Rot. Bonds6

About 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole

2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 52662332) has the molecular formula C12H14N6S3 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID52662332
Molecular FormulaC12H14N6S3
Molecular Weight338.49 g/mol
Exact Mass338.04
IUPAC Name2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCn1ccnc1CSc1nnc(SCc2nccn2C)s1
InChIInChI=1S/C12H14N6S3/c1-17-5-3-13-9(17)7-19-11-15-16-12(21-11)20-8-10-14-4-6-18(10)2/h3-6H,7-8H2,1-2H3
InChIKeyLIWOQHBQEIRPKI-UHFFFAOYSA-N
XLogP2.59
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(1-ethylimidazol-2-yl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 51104658
5-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 114528160
(1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate
CID 77060660
2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63295889
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430
2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294363
5-bromo-2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine
CID 71392356
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
2-(fluoromethyl)-1-methylimidazole
CID 11679811
4-[(1-methylimidazol-2-yl)methylsulfanyl]naphthalen-1-ol
CID 112596145
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 17409713
2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47259171

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole (CID 52662332) is 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole is Cn1ccnc1CSc1nnc(SCc2nccn2C)s1.
What is the InChIKey of 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is LIWOQHBQEIRPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S3/c1-17-5-3-13-9(17)7-19-11-15-16-12(21-11)20-8-10-14-4-6-18(10)2/h3-6H,7-8H2,1-2H3.
What are the key properties of 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 338.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 52662332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).