N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine

C16H27N3S — CID 81424428

IUPACN-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCc2nc(CSC(C)C)ncc2C1
InChIInChI=1S/C16H27N3S/c1-11(2)17-8-13-5-6-15-14(7-13)9-18-16(19-15)10-20-12(3)4/h9,11-13,17H,5-8,10H2,1-4H3
InChIKeyJVJSHZPOGVBEMW-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.22
Rot. Bonds6

About N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine

N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine (PubChem CID 81424428) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine
PubChem CID81424428
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC NameN-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCc2nc(CSC(C)C)ncc2C1
InChIInChI=1S/C16H27N3S/c1-11(2)17-8-13-5-6-15-14(7-13)9-18-16(19-15)10-20-12(3)4/h9,11-13,17H,5-8,10H2,1-4H3
InChIKeyJVJSHZPOGVBEMW-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine (CID 81424428) is N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine is CC(C)NCC1CCc2nc(CSC(C)C)ncc2C1.
What is the InChIKey of N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
The InChIKey is JVJSHZPOGVBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-11(2)17-8-13-5-6-15-14(7-13)9-18-16(19-15)10-20-12(3)4/h9,11-13,17H,5-8,10H2,1-4H3.
What are the key properties of N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine?
N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine has a molecular weight of 293.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(propan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine is sourced from PubChem (CID 81424428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).