4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione

C10H16N2S — CID 686409

IUPAC4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione
SMILESC=CCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C10H16N2S/c1-5-6-12-8(2)7-10(3,4)11-9(12)13/h5,7H,1,6H2,2-4H3,(H,11,13)
InChIKeyXHXGDMYNZZXYBK-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.04
Rot. Bonds2

About 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione

4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione (PubChem CID 686409) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione
PubChem CID686409
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione
SMILESC=CCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C10H16N2S/c1-5-6-12-8(2)7-10(3,4)11-9(12)13/h5,7H,1,6H2,2-4H3,(H,11,13)
InChIKeyXHXGDMYNZZXYBK-UHFFFAOYSA-N
XLogP2.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-1,4,4,6-tetramethyl-2(1H)-pyrimidinethione
CID 2784298
2(1H)-Pyrimidinethione, 1-butyl-3,4-dihydro-4,4,6-trimethyl-
CID 3034503
2(1H)-Pyrimidinethione, 1-cyclohexyl-3,4-dihydro-4,4,6-trimethyl-
CID 3034304
2(1H)-Pyrimidinethione, 3,4-dihydro-1-propyl-4,4,6-trimethyl-
CID 3038099
2(1H)-Pyrimidinethione, 3,4-dihydro-1-isobutyl-4,4,6-trimethyl-
CID 3038413
4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione
CID 10499165
1-Ethyl-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1H)-thione
CID 12265703
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
1,3,4,6-Tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882203
4,6-Dimethyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882205
1,3-Diethyl-4,6-dimethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882220
3,4,5-tris(prop-2-enyl)-1H-imidazole-2-thione
CID 140241124

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione (CID 686409) is 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione is C=CCN1C(=S)NC(C)(C)C=C1C.
What is the InChIKey of 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione?
The InChIKey is XHXGDMYNZZXYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-5-6-12-8(2)7-10(3,4)11-9(12)13/h5,7H,1,6H2,2-4H3,(H,11,13).
What are the key properties of 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione has a molecular weight of 196.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-prop-2-enyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 686409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).