6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine

C23H28N4OS — CID 135177153

IUPAC6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine
SMILES[H]N=S1(=O)CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C)c4)c3c2)CC1
InChIInChI=1S/C23H28N4OS/c1-15-5-4-6-19(13-15)16(2)25-23-21-14-20(7-8-22(21)26-17(3)27-23)18-9-11-29(24,28)12-10-18/h4-8,13-14,16,18,24H,9-12H2,1-3H3,(H,25,26,27)/t16-,18?,29?/m1/s1
InChIKeyUEEDJMGXVHPZNQ-FUMIUFTASA-N
MW408.57 g/mol
LogP5.34
Rot. Bonds4

About 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine

6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine (PubChem CID 135177153) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine
PubChem CID135177153
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine
SMILES[H]N=S1(=O)CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C)c4)c3c2)CC1
InChIInChI=1S/C23H28N4OS/c1-15-5-4-6-19(13-15)16(2)25-23-21-14-20(7-8-22(21)26-17(3)27-23)18-9-11-29(24,28)12-10-18/h4-8,13-14,16,18,24H,9-12H2,1-3H3,(H,25,26,27)/t16-,18?,29?/m1/s1
InChIKeyUEEDJMGXVHPZNQ-FUMIUFTASA-N
XLogP5.34
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine (CID 135177153) is 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine is [H]N=S1(=O)CCC(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C)c4)c3c2)CC1.
What is the InChIKey of 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
The InChIKey is UEEDJMGXVHPZNQ-FUMIUFTASA-N. The full InChI is InChI=1S/C23H28N4OS/c1-15-5-4-6-19(13-15)16(2)25-23-21-14-20(7-8-22(21)26-17(3)27-23)18-9-11-29(24,28)12-10-18/h4-8,13-14,16,18,24H,9-12H2,1-3H3,(H,25,26,27)/t16-,18?,29?/m1/s1.
What are the key properties of 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine?
6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine has a molecular weight of 408.57 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imino-1-oxothian-4-yl)-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 135177153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).