N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide

C12H9Cl2N3O2S — CID 7241149

IUPACN-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=S)c1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2S/c1-5-9(11(20)17-12(19)15-5)10(18)16-6-2-3-7(13)8(14)4-6/h2-4H,1H3,(H,16,18)(H2,15,17,19,20)
InChIKeyGUDKTWQGSYUHEI-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.30
Rot. Bonds2

About N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide

N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide (PubChem CID 7241149) has the molecular formula C12H9Cl2N3O2S and a molecular weight of 330.20 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide
PubChem CID7241149
Molecular FormulaC12H9Cl2N3O2S
Molecular Weight330.20 g/mol
Exact Mass328.98
IUPAC NameN-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=S)c1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2S/c1-5-9(11(20)17-12(19)15-5)10(18)16-6-2-3-7(13)8(14)4-6/h2-4H,1H3,(H,16,18)(H2,15,17,19,20)
InChIKeyGUDKTWQGSYUHEI-UHFFFAOYSA-N
XLogP3.30
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide (CID 7241149) is N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide is Cc1[nH]c(=O)[nH]c(=S)c1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
The InChIKey is GUDKTWQGSYUHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2S/c1-5-9(11(20)17-12(19)15-5)10(18)16-6-2-3-7(13)8(14)4-6/h2-4H,1H3,(H,16,18)(H2,15,17,19,20).
What are the key properties of N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide?
N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide has a molecular weight of 330.20 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-6-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7241149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).