2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine

C16H16N4S — CID 43302936

IUPAC2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine
SMILESCc1cc(N)ccc1SCc1nc(N)c2ccccc2n1
InChIInChI=1S/C16H16N4S/c1-10-8-11(17)6-7-14(10)21-9-15-19-13-5-3-2-4-12(13)16(18)20-15/h2-8H,9,17H2,1H3,(H2,18,19,20)
InChIKeyCFVCWKKBBOPQDR-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.39
Rot. Bonds3

About 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine

2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine (PubChem CID 43302936) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine
PubChem CID43302936
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine
SMILESCc1cc(N)ccc1SCc1nc(N)c2ccccc2n1
InChIInChI=1S/C16H16N4S/c1-10-8-11(17)6-7-14(10)21-9-15-19-13-5-3-2-4-12(13)16(18)20-15/h2-8H,9,17H2,1H3,(H2,18,19,20)
InChIKeyCFVCWKKBBOPQDR-UHFFFAOYSA-N
XLogP3.39
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine
CID 79128586
2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methylquinazoline
CID 112812948
2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
CID 27913615
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
2-[(1-ethylimidazol-2-yl)sulfanylmethyl]quinazolin-4-amine
CID 25416413
4-(1-benzothiophen-3-ylmethylsulfanyl)-3-methylaniline
CID 55230519
(4-aminoquinazolin-2-yl)methyl N,N-diethylcarbamodithioate
CID 27914144
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
CID 114218157
3-methyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43303046
5-ethyl-6-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66096359
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 27920346
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-amine
CID 27935969

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
The IUPAC name of 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine (CID 43302936) is 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
The canonical SMILES for 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine is Cc1cc(N)ccc1SCc1nc(N)c2ccccc2n1.
What is the InChIKey of 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
The InChIKey is CFVCWKKBBOPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-10-8-11(17)6-7-14(10)21-9-15-19-13-5-3-2-4-12(13)16(18)20-15/h2-8H,9,17H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine?
2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine has a molecular weight of 296.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-methylphenyl)sulfanylmethyl]quinazolin-4-amine is sourced from PubChem (CID 43302936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).