2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine

C13H21N3S — CID 65137814

IUPAC2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCC(C)(C)SCc1nc(N)c2c(n1)CCCC2
InChIInChI=1S/C13H21N3S/c1-13(2,3)17-8-11-15-10-7-5-4-6-9(10)12(14)16-11/h4-8H2,1-3H3,(H2,14,15,16)
InChIKeyQXMFGXYYZFVSPO-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.97
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine

2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 65137814) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID65137814
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCC(C)(C)SCc1nc(N)c2c(n1)CCCC2
InChIInChI=1S/C13H21N3S/c1-13(2,3)17-8-11-15-10-7-5-4-6-9(10)12(14)16-11/h4-8H2,1-3H3,(H2,14,15,16)
InChIKeyQXMFGXYYZFVSPO-UHFFFAOYSA-N
XLogP2.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine (CID 65137814) is 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine is CC(C)(C)SCc1nc(N)c2c(n1)CCCC2.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is QXMFGXYYZFVSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-13(2,3)17-8-11-15-10-7-5-4-6-9(10)12(14)16-11/h4-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?
2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 251.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 65137814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).