3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride

C9H16ClN3S — CID 86262547

IUPAC3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)CSc1ncccn1.Cl
InChIInChI=1S/C9H15N3S.ClH/c1-7(2)8(10)6-13-9-11-4-3-5-12-9;/h3-5,7-8H,6,10H2,1-2H3;1H
InChIKeyNOFKFTCIRWRAAA-UHFFFAOYSA-N
MW233.77 g/mol
LogP1.97
Rot. Bonds4

About 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride

3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride (PubChem CID 86262547) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride
PubChem CID86262547
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC Name3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)CSc1ncccn1.Cl
InChIInChI=1S/C9H15N3S.ClH/c1-7(2)8(10)6-13-9-11-4-3-5-12-9;/h3-5,7-8H,6,10H2,1-2H3;1H
InChIKeyNOFKFTCIRWRAAA-UHFFFAOYSA-N
XLogP1.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride?
The IUPAC name of 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride (CID 86262547) is 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride.
What is the SMILES notation for 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride?
The canonical SMILES for 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride is CC(C)C(N)CSc1ncccn1.Cl.
What is the InChIKey of 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride?
The InChIKey is NOFKFTCIRWRAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S.ClH/c1-7(2)8(10)6-13-9-11-4-3-5-12-9;/h3-5,7-8H,6,10H2,1-2H3;1H.
What are the key properties of 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride?
3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride has a molecular weight of 233.77 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrimidin-2-ylsulfanylbutan-2-amine;hydrochloride is sourced from PubChem (CID 86262547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).