4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine

C12H10N4S2 — CID 80886922

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C12H10N4S2/c1-13-11-14-7-6-10(16-11)18-12-15-8-4-2-3-5-9(8)17-12/h2-7H,1H3,(H,13,14,16)
InChIKeyZNZNDKJKCBNBNL-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.28
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine

4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine (PubChem CID 80886922) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
PubChem CID80886922
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C12H10N4S2/c1-13-11-14-7-6-10(16-11)18-12-15-8-4-2-3-5-9(8)17-12/h2-7H,1H3,(H,13,14,16)
InChIKeyZNZNDKJKCBNBNL-UHFFFAOYSA-N
XLogP3.28
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80887960
4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80893034
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
6-(1,3-benzothiazol-2-ylsulfanyl)-2-ethyl-N-methylpyrimidin-4-amine
CID 80937180
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 60726972
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine (CID 80886922) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine is CNc1nccc(Sc2nc3ccccc3s2)n1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The InChIKey is ZNZNDKJKCBNBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c1-13-11-14-7-6-10(16-11)18-12-15-8-4-2-3-5-9(8)17-12/h2-7H,1H3,(H,13,14,16).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine has a molecular weight of 274.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80886922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).