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

C14H14BrN3S — CID 106482859

IUPAC2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(Cc2ccccc2Br)[nH]c2c1CNCC2
InChIInChI=1S/C14H14BrN3S/c15-11-4-2-1-3-9(11)7-13-17-12-5-6-16-8-10(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19)
InChIKeySLTIPMONRJZLSC-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.14
Rot. Bonds2

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

2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482859) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482859
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(Cc2ccccc2Br)[nH]c2c1CNCC2
InChIInChI=1S/C14H14BrN3S/c15-11-4-2-1-3-9(11)7-13-17-12-5-6-16-8-10(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19)
InChIKeySLTIPMONRJZLSC-UHFFFAOYSA-N
XLogP3.14
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.14
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-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482859) is 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is S=c1nc(Cc2ccccc2Br)[nH]c2c1CNCC2.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is SLTIPMONRJZLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c15-11-4-2-1-3-9(11)7-13-17-12-5-6-16-8-10(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19).
What are the key properties of 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 336.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).