9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine

C11H8ClN3S — CID 3602968

IUPAC9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESNc1ncc2c(n1)-c1cc(Cl)ccc1SC2
InChIInChI=1S/C11H8ClN3S/c12-7-1-2-9-8(3-7)10-6(5-16-9)4-14-11(13)15-10/h1-4H,5H2,(H2,13,14,15)
InChIKeyUZJPMIAQMGQZSN-UHFFFAOYSA-N
MW249.73 g/mol
LogP2.98
Rot. Bonds

About 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine

9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine (PubChem CID 3602968) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine
PubChem CID3602968
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESNc1ncc2c(n1)-c1cc(Cl)ccc1SC2
InChIInChI=1S/C11H8ClN3S/c12-7-1-2-9-8(3-7)10-6(5-16-9)4-14-11(13)15-10/h1-4H,5H2,(H2,13,14,15)
InChIKeyUZJPMIAQMGQZSN-UHFFFAOYSA-N
XLogP2.98
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The IUPAC name of 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine (CID 3602968) is 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine is Nc1ncc2c(n1)-c1cc(Cl)ccc1SC2.
What is the InChIKey of 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The InChIKey is UZJPMIAQMGQZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-7-1-2-9-8(3-7)10-6(5-16-9)4-14-11(13)15-10/h1-4H,5H2,(H2,13,14,15).
What are the key properties of 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine has a molecular weight of 249.73 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 3602968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).