6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione

C12H21N3S — CID 82457093

IUPAC6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)CC(C)(C)Nc1cc(=S)nc[nH]1
InChIInChI=1S/C12H21N3S/c1-11(2,3)7-12(4,5)15-9-6-10(16)14-8-13-9/h6,8H,7H2,1-5H3,(H2,13,14,15,16)
InChIKeyQOOOYSIFOBJBMM-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.77
Rot. Bonds3

About 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione

6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (PubChem CID 82457093) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
PubChem CID82457093
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)CC(C)(C)Nc1cc(=S)nc[nH]1
InChIInChI=1S/C12H21N3S/c1-11(2,3)7-12(4,5)15-9-6-10(16)14-8-13-9/h6,8H,7H2,1-5H3,(H2,13,14,15,16)
InChIKeyQOOOYSIFOBJBMM-UHFFFAOYSA-N
XLogP3.77
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2,4,4-trimethylpentan-2-ylamino)-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

Related Compounds

6-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457085
2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457157
2-ethyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457219
2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457280
2-propyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457337
2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457393

Frequently Asked Questions

What is the IUPAC name of 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (CID 82457093) is 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is CC(C)(C)CC(C)(C)Nc1cc(=S)nc[nH]1.
What is the InChIKey of 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The InChIKey is QOOOYSIFOBJBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-11(2,3)7-12(4,5)15-9-6-10(16)14-8-13-9/h6,8H,7H2,1-5H3,(H2,13,14,15,16).
What are the key properties of 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione has a molecular weight of 239.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).