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

C16H29N3S — CID 82457393

IUPAC2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)CC(C)(C)Nc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C16H29N3S/c1-14(2,3)10-16(7,8)19-11-9-12(20)18-13(17-11)15(4,5)6/h9H,10H2,1-8H3,(H2,17,18,19,20)
InChIKeyBQUKLXPUYAECKY-UHFFFAOYSA-N
MW295.50 g/mol
LogP5.06
Rot. Bonds3

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

2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (PubChem CID 82457393) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
PubChem CID82457393
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCC(C)(C)CC(C)(C)Nc1cc(=S)nc(C(C)(C)C)[nH]1
InChIInChI=1S/C16H29N3S/c1-14(2,3)10-16(7,8)19-11-9-12(20)18-13(17-11)15(4,5)6/h9H,10H2,1-8H3,(H2,17,18,19,20)
InChIKeyBQUKLXPUYAECKY-UHFFFAOYSA-N
XLogP5.06
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-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-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457093
2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457157
6-(tert-butylamino)-2-ethyl-1H-pyrimidine-4-thione
CID 82457212
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
6-(tert-butylamino)-2-propyl-1H-pyrimidine-4-thione
CID 82457330
2-propyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457337
2-tert-butyl-6-(tert-butylamino)-1H-pyrimidine-4-thione
CID 82457386
2-cyclopropyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457503
6-(tert-butylamino)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 82457637
2-(2-methylpropyl)-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457644

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (CID 82457393) is 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is CC(C)(C)CC(C)(C)Nc1cc(=S)nc(C(C)(C)C)[nH]1.
What is the InChIKey of 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The InChIKey is BQUKLXPUYAECKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-14(2,3)10-16(7,8)19-11-9-12(20)18-13(17-11)15(4,5)6/h9H,10H2,1-8H3,(H2,17,18,19,20).
What are the key properties of 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione has a molecular weight of 295.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).