3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione

C9H16N2S — CID 54268935

IUPAC3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione
SMILESCC1=C(C)C(C)(C)N(C)C(=S)N1
InChIInChI=1S/C9H16N2S/c1-6-7(2)10-8(12)11(5)9(6,3)4/h1-5H3,(H,10,12)
InChIKeyRITXCDVKWOKZIV-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.88
Rot. Bonds

About 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione

3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione (PubChem CID 54268935) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione
PubChem CID54268935
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione
SMILESCC1=C(C)C(C)(C)N(C)C(=S)N1
InChIInChI=1S/C9H16N2S/c1-6-7(2)10-8(12)11(5)9(6,3)4/h1-5H3,(H,10,12)
InChIKeyRITXCDVKWOKZIV-UHFFFAOYSA-N
XLogP1.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyrimidinethione, 3,4-dihydro-1-propyl-4,4,6-trimethyl-
CID 3038099
(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)thiourea
CID 144905345
5-Ethyl-4-(ethylamino)-3,6-dimethyl-1,4-dihydropyrimidine-2-thione
CID 163986956
3-methyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione
CID 10035638
4-Ethyl-4,5,6-trimethyl-1,3-dihydropyrimidine-2-thione
CID 12265720
6-[2-(Dimethylamino)ethyl]-4,4-dimethyl-1,3-dihydropyrimidine-2-thione
CID 130009229

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione (CID 54268935) is 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione is CC1=C(C)C(C)(C)N(C)C(=S)N1.
What is the InChIKey of 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione?
The InChIKey is RITXCDVKWOKZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-6-7(2)10-8(12)11(5)9(6,3)4/h1-5H3,(H,10,12).
What are the key properties of 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione?
3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione has a molecular weight of 184.31 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,6-pentamethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 54268935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).