4-pyrimidin-4-ylsulfanylbutan-1-amine

C8H13N3S — CID 63698533

IUPAC4-pyrimidin-4-ylsulfanylbutan-1-amine
SMILESNCCCCSc1ccncn1
InChIInChI=1S/C8H13N3S/c9-4-1-2-6-12-8-3-5-10-7-11-8/h3,5,7H,1-2,4,6,9H2
InChIKeyYKWZFCCNECRJAX-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.31
Rot. Bonds5

About 4-pyrimidin-4-ylsulfanylbutan-1-amine

4-pyrimidin-4-ylsulfanylbutan-1-amine (PubChem CID 63698533) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 4-pyrimidin-4-ylsulfanylbutan-1-amine.

Molecular Properties

Compound Name4-pyrimidin-4-ylsulfanylbutan-1-amine
PubChem CID63698533
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name4-pyrimidin-4-ylsulfanylbutan-1-amine
SMILESNCCCCSc1ccncn1
InChIInChI=1S/C8H13N3S/c9-4-1-2-6-12-8-3-5-10-7-11-8/h3,5,7H,1-2,4,6,9H2
InChIKeyYKWZFCCNECRJAX-UHFFFAOYSA-N
XLogP1.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
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 4-pyrimidin-4-ylsulfanylbutan-1-amine?
The IUPAC name of 4-pyrimidin-4-ylsulfanylbutan-1-amine (CID 63698533) is 4-pyrimidin-4-ylsulfanylbutan-1-amine.
What is the SMILES notation for 4-pyrimidin-4-ylsulfanylbutan-1-amine?
The canonical SMILES for 4-pyrimidin-4-ylsulfanylbutan-1-amine is NCCCCSc1ccncn1.
What is the InChIKey of 4-pyrimidin-4-ylsulfanylbutan-1-amine?
The InChIKey is YKWZFCCNECRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c9-4-1-2-6-12-8-3-5-10-7-11-8/h3,5,7H,1-2,4,6,9H2.
What are the key properties of 4-pyrimidin-4-ylsulfanylbutan-1-amine?
4-pyrimidin-4-ylsulfanylbutan-1-amine has a molecular weight of 183.28 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-4-ylsulfanylbutan-1-amine is sourced from PubChem (CID 63698533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).