3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline

C17H17N3S — CID 62576801

IUPAC3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline
SMILESCc1cccc(NCCSc2ncnc3ccccc23)c1
InChIInChI=1S/C17H17N3S/c1-13-5-4-6-14(11-13)18-9-10-21-17-15-7-2-3-8-16(15)19-12-20-17/h2-8,11-12,18H,9-10H2,1H3
InChIKeyWBQDPFXYPAQRIU-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.14
Rot. Bonds5

About 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline

3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline (PubChem CID 62576801) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline
PubChem CID62576801
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline
SMILESCc1cccc(NCCSc2ncnc3ccccc23)c1
InChIInChI=1S/C17H17N3S/c1-13-5-4-6-14(11-13)18-9-10-21-17-15-7-2-3-8-16(15)19-12-20-17/h2-8,11-12,18H,9-10H2,1H3
InChIKeyWBQDPFXYPAQRIU-UHFFFAOYSA-N
XLogP4.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline
CID 62579327
N-(2-quinazolin-4-ylsulfanylethyl)propan-2-amine
CID 61386125
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
4-(3-bromopropylsulfanyl)quinazoline
CID 60895646
2-ethoxy-N-(2-quinazolin-4-ylsulfanylethyl)ethanamine
CID 62577011
N-[(4-bromothiophen-2-yl)methyl]-2-quinazolin-4-ylsulfanylethanamine
CID 62577196
4-[(4-methylphenyl)methylsulfanyl]quinazoline
CID 2377234
N-(2-methylpropyl)-4-quinazolin-4-ylsulfanylbutan-1-amine
CID 62576995
3-quinazolin-4-ylsulfanylpropan-1-amine
CID 60895823
4-(2-methylsulfonylethylsulfanyl)quinazoline
CID 47096866
3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62580146
N-(3-fluorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362322

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
The IUPAC name of 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline (CID 62576801) is 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline.
What is the SMILES notation for 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
The canonical SMILES for 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline is Cc1cccc(NCCSc2ncnc3ccccc23)c1.
What is the InChIKey of 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
The InChIKey is WBQDPFXYPAQRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-5-4-6-14(11-13)18-9-10-21-17-15-7-2-3-8-16(15)19-12-20-17/h2-8,11-12,18H,9-10H2,1H3.
What are the key properties of 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline has a molecular weight of 295.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline is sourced from PubChem (CID 62576801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).