2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

C8H7ClN4S2 — CID 80607282

IUPAC2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1ccnc(SCc2nnc(Cl)s2)n1
InChIInChI=1S/C8H7ClN4S2/c1-5-2-3-10-8(11-5)14-4-6-12-13-7(9)15-6/h2-3H,4H2,1H3
InChIKeyHWZZEQHDTWMCSA-UHFFFAOYSA-N
MW258.76 g/mol
LogP2.58
Rot. Bonds3

About 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 80607282) has the molecular formula C8H7ClN4S2 and a molecular weight of 258.76 g/mol. Its IUPAC name is 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID80607282
Molecular FormulaC8H7ClN4S2
Molecular Weight258.76 g/mol
Exact Mass257.98
IUPAC Name2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1ccnc(SCc2nnc(Cl)s2)n1
InChIInChI=1S/C8H7ClN4S2/c1-5-2-3-10-8(11-5)14-4-6-12-13-7(9)15-6/h2-3H,4H2,1H3
InChIKeyHWZZEQHDTWMCSA-UHFFFAOYSA-N
XLogP2.58
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (CID 80607282) is 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is Cc1ccnc(SCc2nnc(Cl)s2)n1.
What is the InChIKey of 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is HWZZEQHDTWMCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S2/c1-5-2-3-10-8(11-5)14-4-6-12-13-7(9)15-6/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 258.76 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80607282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).