4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline

C9H11ClN2S — CID 4264640

IUPAC4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline
SMILESCSc1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C9H11ClN2S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H2,1H3
InChIKeyXDQBZDZLOKZGBN-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.73
Rot. Bonds1

About 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline

4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 4264640) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline
PubChem CID4264640
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline
SMILESCSc1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C9H11ClN2S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H2,1H3
InChIKeyXDQBZDZLOKZGBN-UHFFFAOYSA-N
XLogP2.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline (CID 4264640) is 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline is CSc1nc(Cl)c2c(n1)CCCC2.
What is the InChIKey of 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is XDQBZDZLOKZGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline?
4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 214.72 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 4264640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).