N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine

C18H23N3S — CID 3562030

IUPACN,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIInChI=1S/C18H23N3S/c1-13-8-10-14(11-9-13)12-22-18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3
InChIKeyKDHWKKKCTGJCJO-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.02
Rot. Bonds4

About N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine

N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 3562030) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID3562030
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC NameN,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIInChI=1S/C18H23N3S/c1-13-8-10-14(11-9-13)12-22-18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3
InChIKeyKDHWKKKCTGJCJO-UHFFFAOYSA-N
XLogP4.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine (CID 3562030) is N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine is Cc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1.
What is the InChIKey of N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is KDHWKKKCTGJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-13-8-10-14(11-9-13)12-22-18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 313.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 3562030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).