methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate

C18H14Cl2N2OS2 — CID 42612774

IUPACmethyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate
SMILESCSC(=S)C1=C(c2ccc(Cl)cc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2OS2/c1-25-17(24)14-15(10-2-6-12(19)7-3-10)21-18(23)22-16(14)11-4-8-13(20)9-5-11/h2-9,15H,1H3,(H2,21,22,23)
InChIKeySIWBUQHSRUISRV-UHFFFAOYSA-N
MW409.36 g/mol
LogP5.45
Rot. Bonds3

About methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate

methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate (PubChem CID 42612774) has the molecular formula C18H14Cl2N2OS2 and a molecular weight of 409.36 g/mol. Its IUPAC name is methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate.

Molecular Properties

Compound Namemethyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate
PubChem CID42612774
Molecular FormulaC18H14Cl2N2OS2
Molecular Weight409.36 g/mol
Exact Mass407.99
IUPAC Namemethyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate
SMILESCSC(=S)C1=C(c2ccc(Cl)cc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N2OS2/c1-25-17(24)14-15(10-2-6-12(19)7-3-10)21-18(23)22-16(14)11-4-8-13(20)9-5-11/h2-9,15H,1H3,(H2,21,22,23)
InChIKeySIWBUQHSRUISRV-UHFFFAOYSA-N
XLogP5.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carbodithioate
CID 42612770
methyl 2-[(4S)-4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 2465791
ethyl 4-[4-(4-chlorophenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845250
5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 45112828
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
(4R)-5-acetyl-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7379197
(4S)-4-(4-chlorophenyl)-6-methyl-N-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1014349
(4S)-4-(4-chlorophenyl)-N,N,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1088981
(4R)-5-(4-chlorobenzoyl)-6-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7870448
methyl 6-(4-chlorophenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 101390766
methyl (4R)-6-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541438

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate?
The IUPAC name of methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate (CID 42612774) is methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate.
What is the SMILES notation for methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate?
The canonical SMILES for methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate is CSC(=S)C1=C(c2ccc(Cl)cc2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate?
The InChIKey is SIWBUQHSRUISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2OS2/c1-25-17(24)14-15(10-2-6-12(19)7-3-10)21-18(23)22-16(14)11-4-8-13(20)9-5-11/h2-9,15H,1H3,(H2,21,22,23).
What are the key properties of methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate?
methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate has a molecular weight of 409.36 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate is sourced from PubChem (CID 42612774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).