3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

C14H15N3S — CID 103314484

IUPAC3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1ccc2c(c1)CCC(Sc1ccncn1)CN2
InChIInChI=1S/C14H15N3S/c1-2-4-13-11(3-1)5-6-12(9-16-13)18-14-7-8-15-10-17-14/h1-4,7-8,10,12,16H,5-6,9H2
InChIKeyMOIDKUHLTYINET-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.00
Rot. Bonds2

About 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314484) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314484
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESc1ccc2c(c1)CCC(Sc1ccncn1)CN2
InChIInChI=1S/C14H15N3S/c1-2-4-13-11(3-1)5-6-12(9-16-13)18-14-7-8-15-10-17-14/h1-4,7-8,10,12,16H,5-6,9H2
InChIKeyMOIDKUHLTYINET-UHFFFAOYSA-N
XLogP3.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314484) is 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is c1ccc2c(c1)CCC(Sc1ccncn1)CN2.
What is the InChIKey of 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is MOIDKUHLTYINET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-2-4-13-11(3-1)5-6-12(9-16-13)18-14-7-8-15-10-17-14/h1-4,7-8,10,12,16H,5-6,9H2.
What are the key properties of 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 257.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).