2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione

C9H14N2S2 — CID 106476435

IUPAC2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)SCc1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2S2/c1-9(2,3)13-6-7-10-5-4-8(12)11-7/h4-5H,6H2,1-3H3,(H,10,11,12)
InChIKeyHLNDUNXOSUIHNJ-UHFFFAOYSA-N
MW214.36 g/mol
LogP3.17
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione

2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476435) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476435
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCC(C)(C)SCc1nccc(=S)[nH]1
InChIInChI=1S/C9H14N2S2/c1-9(2,3)13-6-7-10-5-4-8(12)11-7/h4-5H,6H2,1-3H3,(H,10,11,12)
InChIKeyHLNDUNXOSUIHNJ-UHFFFAOYSA-N
XLogP3.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-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 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106476435) is 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione is CC(C)(C)SCc1nccc(=S)[nH]1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is HLNDUNXOSUIHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-9(2,3)13-6-7-10-5-4-8(12)11-7/h4-5H,6H2,1-3H3,(H,10,11,12).
What are the key properties of 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione?
2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 214.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).