4-chloro-N-phenylsulfanylquinazolin-2-amine

C14H10ClN3S — CID 166991958

IUPAC4-chloro-N-phenylsulfanylquinazolin-2-amine
SMILESClc1nc(NSc2ccccc2)nc2ccccc12
InChIInChI=1S/C14H10ClN3S/c15-13-11-8-4-5-9-12(11)16-14(17-13)18-19-10-6-2-1-3-7-10/h1-9H,(H,16,17,18)
InChIKeyLCRNMOJMJFZTGT-UHFFFAOYSA-N
MW287.78 g/mol
LogP4.40
Rot. Bonds3

About 4-chloro-N-phenylsulfanylquinazolin-2-amine

4-chloro-N-phenylsulfanylquinazolin-2-amine (PubChem CID 166991958) has the molecular formula C14H10ClN3S and a molecular weight of 287.78 g/mol. Its IUPAC name is 4-chloro-N-phenylsulfanylquinazolin-2-amine.

Molecular Properties

Compound Name4-chloro-N-phenylsulfanylquinazolin-2-amine
PubChem CID166991958
Molecular FormulaC14H10ClN3S
Molecular Weight287.78 g/mol
Exact Mass287.03
IUPAC Name4-chloro-N-phenylsulfanylquinazolin-2-amine
SMILESClc1nc(NSc2ccccc2)nc2ccccc12
InChIInChI=1S/C14H10ClN3S/c15-13-11-8-4-5-9-12(11)16-14(17-13)18-19-10-6-2-1-3-7-10/h1-9H,(H,16,17,18)
InChIKeyLCRNMOJMJFZTGT-UHFFFAOYSA-N
XLogP4.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-phenylsulfanylquinazolin-2-amine?
The IUPAC name of 4-chloro-N-phenylsulfanylquinazolin-2-amine (CID 166991958) is 4-chloro-N-phenylsulfanylquinazolin-2-amine.
What is the SMILES notation for 4-chloro-N-phenylsulfanylquinazolin-2-amine?
The canonical SMILES for 4-chloro-N-phenylsulfanylquinazolin-2-amine is Clc1nc(NSc2ccccc2)nc2ccccc12.
What is the InChIKey of 4-chloro-N-phenylsulfanylquinazolin-2-amine?
The InChIKey is LCRNMOJMJFZTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3S/c15-13-11-8-4-5-9-12(11)16-14(17-13)18-19-10-6-2-1-3-7-10/h1-9H,(H,16,17,18).
What are the key properties of 4-chloro-N-phenylsulfanylquinazolin-2-amine?
4-chloro-N-phenylsulfanylquinazolin-2-amine has a molecular weight of 287.78 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-phenylsulfanylquinazolin-2-amine is sourced from PubChem (CID 166991958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).