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

C13H23N3S — CID 82457157

IUPAC2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NC(C)(C)CC(C)(C)C)[nH]1
InChIInChI=1S/C13H23N3S/c1-9-14-10(7-11(17)15-9)16-13(5,6)8-12(2,3)4/h7H,8H2,1-6H3,(H2,14,15,16,17)
InChIKeyYISOOGQKJDUHIO-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.07
Rot. Bonds3

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

2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (PubChem CID 82457157) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
PubChem CID82457157
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)cc(NC(C)(C)CC(C)(C)C)[nH]1
InChIInChI=1S/C13H23N3S/c1-9-14-10(7-11(17)15-9)16-13(5,6)8-12(2,3)4/h7H,8H2,1-6H3,(H2,14,15,16,17)
InChIKeyYISOOGQKJDUHIO-UHFFFAOYSA-N
XLogP4.07
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.07
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
6-(tert-butylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457149
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
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-tert-butyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457393
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione (CID 82457157) is 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is Cc1nc(=S)cc(NC(C)(C)CC(C)(C)C)[nH]1.
What is the InChIKey of 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
The InChIKey is YISOOGQKJDUHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-9-14-10(7-11(17)15-9)16-13(5,6)8-12(2,3)4/h7H,8H2,1-6H3,(H2,14,15,16,17).
What are the key properties of 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione?
2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione has a molecular weight of 253.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).