4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C11H9N3S2 — CID 820647

IUPAC4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCSc1nc(N)nc2c1sc1ccccc12
InChIInChI=1S/C11H9N3S2/c1-15-10-9-8(13-11(12)14-10)6-4-2-3-5-7(6)16-9/h2-5H,1H3,(H2,12,13,14)
InChIKeyKYFQIYCLZIZSHA-UHFFFAOYSA-N
MW247.35 g/mol
LogP3.15
Rot. Bonds1

About 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine

4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 820647) has the molecular formula C11H9N3S2 and a molecular weight of 247.35 g/mol. Its IUPAC name is 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID820647
Molecular FormulaC11H9N3S2
Molecular Weight247.35 g/mol
Exact Mass247.02
IUPAC Name4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCSc1nc(N)nc2c1sc1ccccc12
InChIInChI=1S/C11H9N3S2/c1-15-10-9-8(13-11(12)14-10)6-4-2-3-5-7(6)16-9/h2-5H,1H3,(H2,12,13,14)
InChIKeyKYFQIYCLZIZSHA-UHFFFAOYSA-N
XLogP3.15
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250
2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 130222145
2-methylsulfanyldibenzothiophene-1,4-diamine
CID 68823377
2-ethyl-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 144594588
2,4-ditert-butyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164819464
2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 15441450
ethane;2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 145072070
2-methyl-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266122
7-methylsulfanyl-2-(2-phenylethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
CID 66758805
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 820647) is 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CSc1nc(N)nc2c1sc1ccccc12.
What is the InChIKey of 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is KYFQIYCLZIZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S2/c1-15-10-9-8(13-11(12)14-10)6-4-2-3-5-7(6)16-9/h2-5H,1H3,(H2,12,13,14).
What are the key properties of 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 247.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 820647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).