2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C8H5ClN6S3 — CID 104787570

IUPAC2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2nc(Cl)nc3nc[nH]c23)s1
InChIInChI=1S/C8H5ClN6S3/c1-16-7-14-15-8(18-7)17-5-3-4(11-2-10-3)12-6(9)13-5/h2H,1H3,(H,10,11,12,13)
InChIKeySHPNWIBTFUHOOE-UHFFFAOYSA-N
MW316.82 g/mol
LogP2.73
Rot. Bonds3

About 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 104787570) has the molecular formula C8H5ClN6S3 and a molecular weight of 316.82 g/mol. Its IUPAC name is 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID104787570
Molecular FormulaC8H5ClN6S3
Molecular Weight316.82 g/mol
Exact Mass315.94
IUPAC Name2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(Sc2nc(Cl)nc3nc[nH]c23)s1
InChIInChI=1S/C8H5ClN6S3/c1-16-7-14-15-8(18-7)17-5-3-4(11-2-10-3)12-6(9)13-5/h2H,1H3,(H,10,11,12,13)
InChIKeySHPNWIBTFUHOOE-UHFFFAOYSA-N
XLogP2.73
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2-chloro-7H-purin-6-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 104787555
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1,3-thiazole
CID 104787517
2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 115383155
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-7H-purine
CID 104787572
3-[(2-chloro-7H-purin-6-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 113453147
2-chloro-6-pentylsulfanyl-7H-purine
CID 107751100
2-chloro-6-(3-methylbutylsulfanyl)-7H-purine
CID 107751341
2,6-dichloro-7H-purine
CID 10750289
2-(6,7-dichloro-3-methylquinoxalin-2-yl)sulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 20821229
potassium;2,6-dichloro-7H-purine;hydride
CID 173320369
6-(1,3-benzothiazol-2-ylsulfanyl)-7H-purin-2-amine
CID 114788221
2-chloro-6-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)-7H-purine
CID 59376755

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 104787570) is 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(Sc2nc(Cl)nc3nc[nH]c23)s1.
What is the InChIKey of 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is SHPNWIBTFUHOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN6S3/c1-16-7-14-15-8(18-7)17-5-3-4(11-2-10-3)12-6(9)13-5/h2H,1H3,(H,10,11,12,13).
What are the key properties of 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 316.82 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7H-purin-6-yl)sulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 104787570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).