4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol

C12H14F2N2S — CID 57266047

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol
SMILESCC1CNC(S)N=C1Cc1c(F)cccc1F
InChIInChI=1S/C12H14F2N2S/c1-7-6-15-12(17)16-11(7)5-8-9(13)3-2-4-10(8)14/h2-4,7,12,15,17H,5-6H2,1H3
InChIKeyKVVBUMGWCHWAFZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.40
Rot. Bonds2

About 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol

4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol (PubChem CID 57266047) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol
PubChem CID57266047
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol
SMILESCC1CNC(S)N=C1Cc1c(F)cccc1F
InChIInChI=1S/C12H14F2N2S/c1-7-6-15-12(17)16-11(7)5-8-9(13)3-2-4-10(8)14/h2-4,7,12,15,17H,5-6H2,1H3
InChIKeyKVVBUMGWCHWAFZ-UHFFFAOYSA-N
XLogP2.40
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-2,2-dimethyl-5,6-dihydro-1H-pyrimidine
CID 53946434
4-(2-fluorophenyl)-2,5-dihydro-1H-imidazole
CID 57274818
6-[(2,6-Difluorophenyl)methyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2-thiol
CID 88197326
(2,4-Difluorophenyl)-piperidin-4-ylmethanimine
CID 88267534
2-fluoro-4-(2-fluorophenyl)-1-[(4-methyl-2,5-dihydro-1H-imidazol-2-yl)methyl]piperidine
CID 141166738
2-fluoro-4-(3-fluorophenyl)-1-[(4-methyl-2,5-dihydro-1H-imidazol-2-yl)methyl]piperidine
CID 141166740
1-(4-fluorophenyl)-N-methyl-1-piperidin-4-ylmethanimine
CID 144285051
(2R)-4-(4-fluorophenyl)-2-methyl-2,5-dihydro-1H-imidazole
CID 166943107
4-(4-Fluorophenyl)-1,2,5,6-tetrahydropyrimidine
CID 167033055
N-[1-[[(2Z,5E)-7-(3,4-difluorophenyl)-5-[(Z)-2-(ethenylamino)ethenyl]nona-2,5-dien-4-ylidene]amino]ethyl]cyclohexanamine
CID 173757748
N-[1-[[(2E,5E)-5-[(Z)-2-(ethenylamino)ethenyl]-3-fluoro-7-(3-fluorophenyl)nona-2,5-dien-4-ylidene]amino]ethenyl]cyclohexanamine
CID 173757761
(1Z,3E)-5-(3,5-difluorophenyl)-N-ethenyl-3-[C-[(Z)-prop-1-enyl]-N-[1-(propylamino)ethenyl]carbonimidoyl]hepta-1,3-dien-1-amine
CID 173757763

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol (CID 57266047) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol is CC1CNC(S)N=C1Cc1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol?
The InChIKey is KVVBUMGWCHWAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S/c1-7-6-15-12(17)16-11(7)5-8-9(13)3-2-4-10(8)14/h2-4,7,12,15,17H,5-6H2,1H3.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol?
4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol has a molecular weight of 256.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-methyl-1,2,5,6-tetrahydropyrimidine-2-thiol is sourced from PubChem (CID 57266047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).