2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine

C23H25N3S — CID 135176801

IUPAC2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine
SMILESC=C(Nc1nc(C)nc2ccc(C3CCSCC3)cc12)c1cccc(C)c1
InChIInChI=1S/C23H25N3S/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(18-9-11-27-12-10-18)7-8-22(21)25-17(3)26-23/h4-8,13-14,18H,2,9-12H2,1,3H3,(H,24,25,26)
InChIKeyFEJWRHIUONGGPA-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.94
Rot. Bonds4

About 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine

2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine (PubChem CID 135176801) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine
PubChem CID135176801
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC Name2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine
SMILESC=C(Nc1nc(C)nc2ccc(C3CCSCC3)cc12)c1cccc(C)c1
InChIInChI=1S/C23H25N3S/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(18-9-11-27-12-10-18)7-8-22(21)25-17(3)26-23/h4-8,13-14,18H,2,9-12H2,1,3H3,(H,24,25,26)
InChIKeyFEJWRHIUONGGPA-UHFFFAOYSA-N
XLogP5.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxamide
CID 155511942
(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
CID 158349071
N-[1-(3-methylphenyl)ethenyl]hydroxylamine
CID 142051233
2-methyl-N-[1-(3-methylphenyl)ethenyl]aniline
CID 143816071
4-cyclopropyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylic acid
CID 82226493
1-(3-methylphenyl)ethenylhydrazine
CID 129060271
4-phenylthiane
CID 601191
2-[3-(thian-4-yl)phenyl]propan-2-ol
CID 117345675
4-(4-cyclopentylphenyl)butan-2-one;ethane;3-methylbenzoic acid
CID 143556675
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
CID 117420311
5-cyclopropyl-2-(3-methylphenyl)benzonitrile
CID 156557850

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine?
The IUPAC name of 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine (CID 135176801) is 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine is C=C(Nc1nc(C)nc2ccc(C3CCSCC3)cc12)c1cccc(C)c1.
What is the InChIKey of 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine?
The InChIKey is FEJWRHIUONGGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S/c1-15-5-4-6-19(13-15)16(2)24-23-21-14-20(18-9-11-27-12-10-18)7-8-22(21)25-17(3)26-23/h4-8,13-14,18H,2,9-12H2,1,3H3,(H,24,25,26).
What are the key properties of 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine?
2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine has a molecular weight of 375.54 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine is sourced from PubChem (CID 135176801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).