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

C17H20ClN3S — CID 1488848

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2
InChIInChI=1S/C17H20ClN3S/c1-21(2)16-14-5-3-4-6-15(14)19-17(20-16)22-11-12-7-9-13(18)10-8-12/h7-10H,3-6,11H2,1-2H3
InChIKeyFXWZXAMYPOULGR-UHFFFAOYSA-N
MW333.89 g/mol
LogP4.37
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 1488848) has the molecular formula C17H20ClN3S and a molecular weight of 333.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID1488848
Molecular FormulaC17H20ClN3S
Molecular Weight333.89 g/mol
Exact Mass333.11
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2
InChIInChI=1S/C17H20ClN3S/c1-21(2)16-14-5-3-4-6-15(14)19-17(20-16)22-11-12-7-9-13(18)10-8-12/h7-10H,3-6,11H2,1-2H3
InChIKeyFXWZXAMYPOULGR-UHFFFAOYSA-N
XLogP4.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.89
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 1488848) is 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine is CN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is FXWZXAMYPOULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3S/c1-21(2)16-14-5-3-4-6-15(14)19-17(20-16)22-11-12-7-9-13(18)10-8-12/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 333.89 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 1488848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).