3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione

C7H13N3S — CID 5147828

IUPAC3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1N
InChIInChI=1S/C7H13N3S/c1-5-4-7(2,3)9-6(11)10(5)8/h4H,8H2,1-3H3,(H,9,11)
InChIKeyPWGBTYCGSANXFC-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.73
Rot. Bonds

About 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 5147828) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID5147828
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1N
InChIInChI=1S/C7H13N3S/c1-5-4-7(2,3)9-6(11)10(5)8/h4H,8H2,1-3H3,(H,9,11)
InChIKeyPWGBTYCGSANXFC-UHFFFAOYSA-N
XLogP0.73
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 5147828) is 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1N.
What is the InChIKey of 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is PWGBTYCGSANXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-5-4-7(2,3)9-6(11)10(5)8/h4H,8H2,1-3H3,(H,9,11).
What are the key properties of 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 171.27 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 5147828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).