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

C14H14BrN3S — CID 107916177

IUPAC2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c3c([nH]2)CCNC3)c(Br)c1
InChIInChI=1S/C14H14BrN3S/c1-8-2-3-9(11(15)6-8)13-17-12-4-5-16-7-10(12)14(19)18-13/h2-3,6,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyNUEMHFPYSBVEAS-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.52
Rot. Bonds1

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

2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 107916177) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID107916177
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c3c([nH]2)CCNC3)c(Br)c1
InChIInChI=1S/C14H14BrN3S/c1-8-2-3-9(11(15)6-8)13-17-12-4-5-16-7-10(12)14(19)18-13/h2-3,6,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyNUEMHFPYSBVEAS-UHFFFAOYSA-N
XLogP3.52
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 107916177) is 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is Cc1ccc(-c2nc(=S)c3c([nH]2)CCNC3)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is NUEMHFPYSBVEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c1-8-2-3-9(11(15)6-8)13-17-12-4-5-16-7-10(12)14(19)18-13/h2-3,6,16H,4-5,7H2,1H3,(H,17,18,19).
What are the key properties of 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 336.26 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 107916177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).