4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol

C7H13N2S+ — CID 173450814

IUPAC4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol
SMILESCC1=CC(C)(C)[NH+]=C(S)N1
InChIInChI=1S/C7H12N2S/c1-5-4-7(2,3)9-6(10)8-5/h4H,1-3H3,(H2,8,9,10)/p+1
InChIKeyXWJVPBHZMKZXII-UHFFFAOYSA-O
MW157.26 g/mol
LogP-0.36
Rot. Bonds

About 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol

4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol (PubChem CID 173450814) has the molecular formula C7H13N2S+ and a molecular weight of 157.26 g/mol. Its IUPAC name is 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol.

Molecular Properties

Compound Name4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol
PubChem CID173450814
Molecular FormulaC7H13N2S+
Molecular Weight157.26 g/mol
Exact Mass157.08
IUPAC Name4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol
SMILESCC1=CC(C)(C)[NH+]=C(S)N1
InChIInChI=1S/C7H12N2S/c1-5-4-7(2,3)9-6(10)8-5/h4H,1-3H3,(H2,8,9,10)/p+1
InChIKeyXWJVPBHZMKZXII-UHFFFAOYSA-O
XLogP-0.36
TPSA26.00 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol?
The IUPAC name of 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol (CID 173450814) is 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol.
What is the SMILES notation for 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol?
The canonical SMILES for 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol is CC1=CC(C)(C)[NH+]=C(S)N1.
What is the InChIKey of 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol?
The InChIKey is XWJVPBHZMKZXII-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2S/c1-5-4-7(2,3)9-6(10)8-5/h4H,1-3H3,(H2,8,9,10)/p+1.
What are the key properties of 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol?
4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol has a molecular weight of 157.26 g/mol, XLogP of -0.36, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-1H-pyrimidin-3-ium-2-thiol is sourced from PubChem (CID 173450814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).