4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione

C11H10Cl2N2S — CID 122188617

IUPAC4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=CC(c2ccc(Cl)cc2Cl)NC(=S)N1
InChIInChI=1S/C11H10Cl2N2S/c1-6-4-10(15-11(16)14-6)8-3-2-7(12)5-9(8)13/h2-5,10H,1H3,(H2,14,15,16)
InChIKeyRCBDSJFNNVDGRI-UHFFFAOYSA-N
MW273.19 g/mol
LogP3.42
Rot. Bonds1

About 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione

4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 122188617) has the molecular formula C11H10Cl2N2S and a molecular weight of 273.19 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID122188617
Molecular FormulaC11H10Cl2N2S
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=CC(c2ccc(Cl)cc2Cl)NC(=S)N1
InChIInChI=1S/C11H10Cl2N2S/c1-6-4-10(15-11(16)14-6)8-3-2-7(12)5-9(8)13/h2-5,10H,1H3,(H2,14,15,16)
InChIKeyRCBDSJFNNVDGRI-UHFFFAOYSA-N
XLogP3.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione (CID 122188617) is 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione is CC1=CC(c2ccc(Cl)cc2Cl)NC(=S)N1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is RCBDSJFNNVDGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2S/c1-6-4-10(15-11(16)14-6)8-3-2-7(12)5-9(8)13/h2-5,10H,1H3,(H2,14,15,16).
What are the key properties of 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione?
4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 273.19 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 122188617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).