5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione

C12H14N2S2 — CID 106518446

IUPAC5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccsc2)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C12H14N2S2/c1-7(2)11-13-10(8(3)12(15)14-11)9-4-5-16-6-9/h4-7H,1-3H3,(H,13,14,15)
InChIKeyATZYPUGYJDNONZ-UHFFFAOYSA-N
MW250.39 g/mol
LogP4.30
Rot. Bonds2

About 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione

5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione (PubChem CID 106518446) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
PubChem CID106518446
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccsc2)[nH]c(C(C)C)nc1=S
InChIInChI=1S/C12H14N2S2/c1-7(2)11-13-10(8(3)12(15)14-11)9-4-5-16-6-9/h4-7H,1-3H3,(H,13,14,15)
InChIKeyATZYPUGYJDNONZ-UHFFFAOYSA-N
XLogP4.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-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 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione (CID 106518446) is 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione is Cc1c(-c2ccsc2)[nH]c(C(C)C)nc1=S.
What is the InChIKey of 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione?
The InChIKey is ATZYPUGYJDNONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-7(2)11-13-10(8(3)12(15)14-11)9-4-5-16-6-9/h4-7H,1-3H3,(H,13,14,15).
What are the key properties of 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione?
5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione has a molecular weight of 250.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-6-thiophen-3-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).