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

C10H18N2S — CID 3038099

IUPAC4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione
SMILESCCCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C10H18N2S/c1-5-6-12-8(2)7-10(3,4)11-9(12)13/h7H,5-6H2,1-4H3,(H,11,13)
InChIKeyNLYVRFUYRUHARD-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.27
Rot. Bonds2

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

4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione (PubChem CID 3038099) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione
PubChem CID3038099
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione
SMILESCCCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C10H18N2S/c1-5-6-12-8(2)7-10(3,4)11-9(12)13/h7H,5-6H2,1-4H3,(H,11,13)
InChIKeyNLYVRFUYRUHARD-UHFFFAOYSA-N
XLogP2.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione (CID 3038099) is 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione is CCCN1C(=S)NC(C)(C)C=C1C.
What is the InChIKey of 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione?
The InChIKey is NLYVRFUYRUHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-5-6-12-8(2)7-10(3,4)11-9(12)13/h7H,5-6H2,1-4H3,(H,11,13).
What are the key properties of 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione has a molecular weight of 198.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-propyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3038099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).