3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide

C7H16BrN3S — CID 6602989

IUPAC3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide
SMILESBr.NCCCSC1=NCCCN1
InChIInChI=1S/C7H15N3S.BrH/c8-3-1-6-11-7-9-4-2-5-10-7;/h1-6,8H2,(H,9,10);1H
InChIKeyRMGSJXDDWDZLSX-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.00
Rot. Bonds3

About 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide

3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide (PubChem CID 6602989) has the molecular formula C7H16BrN3S and a molecular weight of 254.20 g/mol. Its IUPAC name is 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide.

Molecular Properties

Compound Name3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide
PubChem CID6602989
Molecular FormulaC7H16BrN3S
Molecular Weight254.20 g/mol
Exact Mass253.02
IUPAC Name3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide
SMILESBr.NCCCSC1=NCCCN1
InChIInChI=1S/C7H15N3S.BrH/c8-3-1-6-11-7-9-4-2-5-10-7;/h1-6,8H2,(H,9,10);1H
InChIKeyRMGSJXDDWDZLSX-UHFFFAOYSA-N
XLogP1.00
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide?
The IUPAC name of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide (CID 6602989) is 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide.
What is the SMILES notation for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide?
The canonical SMILES for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide is Br.NCCCSC1=NCCCN1.
What is the InChIKey of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide?
The InChIKey is RMGSJXDDWDZLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S.BrH/c8-3-1-6-11-7-9-4-2-5-10-7;/h1-6,8H2,(H,9,10);1H.
What are the key properties of 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide?
3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide has a molecular weight of 254.20 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)propan-1-amine;hydrobromide is sourced from PubChem (CID 6602989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).