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

C15H27N3S — CID 82457280

IUPAC2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NC(C)(C)CC(C)(C)C)[nH]1
InChIInChI=1S/C15H27N3S/c1-10(2)13-16-11(8-12(19)17-13)18-15(6,7)9-14(3,4)5/h8,10H,9H2,1-7H3,(H2,16,17,18,19)
InChIKeyORGFILFFLMEYCQ-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.89
Rot. Bonds4

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

2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (PubChem CID 82457280) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
PubChem CID82457280
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NC(C)(C)CC(C)(C)C)[nH]1
InChIInChI=1S/C15H27N3S/c1-10(2)13-16-11(8-12(19)17-13)18-15(6,7)9-14(3,4)5/h8,10H,9H2,1-7H3,(H2,16,17,18,19)
InChIKeyORGFILFFLMEYCQ-UHFFFAOYSA-N
XLogP4.89
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
6-(tert-butylamino)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 82457273
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-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457393
6-(tert-butylamino)-2-cyclopropyl-1H-pyrimidine-4-thione
CID 82457496
2-cyclopropyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457503
6-(tert-butylamino)-2-cyclohexyl-1H-pyrimidine-4-thione
CID 82457553

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (CID 82457280) is 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NC(C)(C)CC(C)(C)C)[nH]1.
What is the InChIKey of 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The InChIKey is ORGFILFFLMEYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-10(2)13-16-11(8-12(19)17-13)18-15(6,7)9-14(3,4)5/h8,10H,9H2,1-7H3,(H2,16,17,18,19).
What are the key properties of 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione has a molecular weight of 281.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).