2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione

C11H18N4S — CID 139494686

IUPAC2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)n1c(N)nc2c(c1=S)CCNC2
InChIInChI=1S/C11H18N4S/c1-11(2,3)15-9(16)7-4-5-13-6-8(7)14-10(15)12/h13H,4-6H2,1-3H3,(H2,12,14)
InChIKeyAFISEMKBAUZGHF-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.60
Rot. Bonds

About 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione

2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione (PubChem CID 139494686) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione
PubChem CID139494686
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione
SMILESCC(C)(C)n1c(N)nc2c(c1=S)CCNC2
InChIInChI=1S/C11H18N4S/c1-11(2,3)15-9(16)7-4-5-13-6-8(7)14-10(15)12/h13H,4-6H2,1-3H3,(H2,12,14)
InChIKeyAFISEMKBAUZGHF-UHFFFAOYSA-N
XLogP1.60
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione (CID 139494686) is 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione is CC(C)(C)n1c(N)nc2c(c1=S)CCNC2.
What is the InChIKey of 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione?
The InChIKey is AFISEMKBAUZGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-11(2,3)15-9(16)7-4-5-13-6-8(7)14-10(15)12/h13H,4-6H2,1-3H3,(H2,12,14).
What are the key properties of 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione?
2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-tert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 139494686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).