N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine

C17H21N3S — CID 106849856

IUPACN-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
SMILESCNCC1CCc2nc(-c3ccc(SC)cc3)ncc2C1
InChIInChI=1S/C17H21N3S/c1-18-10-12-3-8-16-14(9-12)11-19-17(20-16)13-4-6-15(21-2)7-5-13/h4-7,11-12,18H,3,8-10H2,1-2H3
InChIKeyGNWMGMUHHSTGCE-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.19
Rot. Bonds4

About N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine

N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine (PubChem CID 106849856) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
PubChem CID106849856
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
SMILESCNCC1CCc2nc(-c3ccc(SC)cc3)ncc2C1
InChIInChI=1S/C17H21N3S/c1-18-10-12-3-8-16-14(9-12)11-19-17(20-16)13-4-6-15(21-2)7-5-13/h4-7,11-12,18H,3,8-10H2,1-2H3
InChIKeyGNWMGMUHHSTGCE-UHFFFAOYSA-N
XLogP3.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine (CID 106849856) is N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine is CNCC1CCc2nc(-c3ccc(SC)cc3)ncc2C1.
What is the InChIKey of N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The InChIKey is GNWMGMUHHSTGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-18-10-12-3-8-16-14(9-12)11-19-17(20-16)13-4-6-15(21-2)7-5-13/h4-7,11-12,18H,3,8-10H2,1-2H3.
What are the key properties of N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine has a molecular weight of 299.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine is sourced from PubChem (CID 106849856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).