4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide

C12H14BrN3S — CID 2803052

IUPAC4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide
SMILESN#Cc1ccc(CSC2=[NH+]CCCN2)cc1.[Br-]
InChIInChI=1S/C12H13N3S.BrH/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12;/h2-5H,1,6-7,9H2,(H,14,15);1H
InChIKeyQQLWVLYRWVVMOP-UHFFFAOYSA-N
MW312.24 g/mol
LogP-2.77
Rot. Bonds2

About 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide

4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide (PubChem CID 2803052) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide.

Molecular Properties

Compound Name4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide
PubChem CID2803052
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide
SMILESN#Cc1ccc(CSC2=[NH+]CCCN2)cc1.[Br-]
InChIInChI=1S/C12H13N3S.BrH/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12;/h2-5H,1,6-7,9H2,(H,14,15);1H
InChIKeyQQLWVLYRWVVMOP-UHFFFAOYSA-N
XLogP-2.77
TPSA49.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 5-2.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide?
The IUPAC name of 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide (CID 2803052) is 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide.
What is the SMILES notation for 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide?
The canonical SMILES for 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide is N#Cc1ccc(CSC2=[NH+]CCCN2)cc1.[Br-].
What is the InChIKey of 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide?
The InChIKey is QQLWVLYRWVVMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.BrH/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12;/h2-5H,1,6-7,9H2,(H,14,15);1H.
What are the key properties of 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide?
4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide has a molecular weight of 312.24 g/mol, XLogP of -2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile bromide is sourced from PubChem (CID 2803052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).