4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine

C15H12ClN3S — CID 114790237

IUPAC4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine
SMILESNc1ccc2c(SCc3ccc(Cl)cc3)ncnc2c1
InChIInChI=1S/C15H12ClN3S/c16-11-3-1-10(2-4-11)8-20-15-13-6-5-12(17)7-14(13)18-9-19-15/h1-7,9H,8,17H2
InChIKeyMYPUNAVOAOENSO-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.16
Rot. Bonds3

About 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine

4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine (PubChem CID 114790237) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine
PubChem CID114790237
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine
SMILESNc1ccc2c(SCc3ccc(Cl)cc3)ncnc2c1
InChIInChI=1S/C15H12ClN3S/c16-11-3-1-10(2-4-11)8-20-15-13-6-5-12(17)7-14(13)18-9-19-15/h1-7,9H,8,17H2
InChIKeyMYPUNAVOAOENSO-UHFFFAOYSA-N
XLogP4.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
CID 4851541
4-tert-butylsulfanylquinazolin-7-amine
CID 65336188
7-chloro-4-[(4-chlorophenyl)methylsulfanyl]quinolin-3-amine
CID 15006897
4-[(4-chlorophenyl)methylsulfanyl]-6-ethylthieno[2,3-d]pyrimidine
CID 962610
4-[(3-chloro-2-pyridinyl)sulfanyl]quinazolin-7-amine
CID 65336335
1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 16729540
4-[(4-methylphenyl)methylsulfanyl]quinazoline
CID 2377234
4-[(4-chlorophenyl)methoxy]quinazolin-6-amine
CID 65126778
4-(quinazolin-4-ylsulfanylmethyl)benzoic acid
CID 60625185
2-chloro-4-[(4-chlorophenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044368
1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 102309856
4-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)aniline
CID 114790191

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine (CID 114790237) is 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine is Nc1ccc2c(SCc3ccc(Cl)cc3)ncnc2c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine?
The InChIKey is MYPUNAVOAOENSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c16-11-3-1-10(2-4-11)8-20-15-13-6-5-12(17)7-14(13)18-9-19-15/h1-7,9H,8,17H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine?
4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine has a molecular weight of 301.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine is sourced from PubChem (CID 114790237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).