6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione

C14H12Cl2N2S — CID 106478452

IUPAC6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H12Cl2N2S/c15-10-2-1-3-11(16)9(10)6-13-17-12(8-4-5-8)7-14(19)18-13/h1-3,7-8H,4-6H2,(H,17,18,19)
InChIKeyWDNQWNYCOTUAPL-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.91
Rot. Bonds3

About 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione

6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106478452) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106478452
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H12Cl2N2S/c15-10-2-1-3-11(16)9(10)6-13-17-12(8-4-5-8)7-14(19)18-13/h1-3,7-8H,4-6H2,(H,17,18,19)
InChIKeyWDNQWNYCOTUAPL-UHFFFAOYSA-N
XLogP4.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106478452) is 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is WDNQWNYCOTUAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-10-2-1-3-11(16)9(10)6-13-17-12(8-4-5-8)7-14(19)18-13/h1-3,7-8H,4-6H2,(H,17,18,19).
What are the key properties of 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione?
6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 311.24 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).