4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione

C11H18N4S — CID 115006295

IUPAC4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESCCN(CC)c1nc(=S)[nH]c2c1CCNC2
InChIInChI=1S/C11H18N4S/c1-3-15(4-2)10-8-5-6-12-7-9(8)13-11(16)14-10/h12H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyIWJAGKFLPNJKJL-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.63
Rot. Bonds3

About 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione

4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (PubChem CID 115006295) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
PubChem CID115006295
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
SMILESCCN(CC)c1nc(=S)[nH]c2c1CCNC2
InChIInChI=1S/C11H18N4S/c1-3-15(4-2)10-8-5-6-12-7-9(8)13-11(16)14-10/h12H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyIWJAGKFLPNJKJL-UHFFFAOYSA-N
XLogP1.63
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione (CID 115006295) is 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is CCN(CC)c1nc(=S)[nH]c2c1CCNC2.
What is the InChIKey of 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is IWJAGKFLPNJKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-3-15(4-2)10-8-5-6-12-7-9(8)13-11(16)14-10/h12H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione?
4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 238.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 115006295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).