4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid

C6H4Cl2N2OS — CID 86643708

IUPAC4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid
SMILESCc1nc(Cl)c(C(=O)S)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2OS/c1-2-9-4(7)3(6(11)12)5(8)10-2/h1H3,(H,11,12)
InChIKeyUKOAGWKIAKYBAU-UHFFFAOYSA-N
MW223.08 g/mol
LogP2.16
Rot. Bonds1

About 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid

4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid (PubChem CID 86643708) has the molecular formula C6H4Cl2N2OS and a molecular weight of 223.08 g/mol. Its IUPAC name is 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid.

Molecular Properties

Compound Name4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid
PubChem CID86643708
Molecular FormulaC6H4Cl2N2OS
Molecular Weight223.08 g/mol
Exact Mass221.94
IUPAC Name4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid
SMILESCc1nc(Cl)c(C(=O)S)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2OS/c1-2-9-4(7)3(6(11)12)5(8)10-2/h1H3,(H,11,12)
InChIKeyUKOAGWKIAKYBAU-UHFFFAOYSA-N
XLogP2.16
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid 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

2,4,6-Trichloro-5-pyrimidinecarboxaldehyde
CID 10932746
4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 4614004
4,6-Dichloro-2-methylpyrimidine-5-carbaldehyde
CID 23035630
4,6-Dichloro-2-methylpyrimidine-5-carboxylic acid
CID 58265017
4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonyl chloride
CID 72699144
2,4,6-Trichloropyrimidine-5-carbonyl fluoride
CID 20083942
4,6-Dichloro-2-(2,2,2-trifluoroethyl)pyrimidine-5-carbaldehyde
CID 130537644
4,6-Dichloro-2-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 130748717
4,6-Dichloro-2-(dimethylamino)pyrimidine-5-carbaldehyde
CID 13080957
4,6-Dichloro-2-cyclopropylpyrimidine-5-carbaldehyde
CID 46941487
4,6-Dichloro-2-methylpyrimidine-5-carbonyl chloride
CID 58464410
4-Amino-6-chloro-2-methyl-pyrimidine-5-carbaldehyde
CID 79006284

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid?
The IUPAC name of 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid (CID 86643708) is 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid.
What is the SMILES notation for 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid?
The canonical SMILES for 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid is Cc1nc(Cl)c(C(=O)S)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid?
The InChIKey is UKOAGWKIAKYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2OS/c1-2-9-4(7)3(6(11)12)5(8)10-2/h1H3,(H,11,12).
What are the key properties of 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid?
4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid has a molecular weight of 223.08 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-methylpyrimidine-5-carbothioic S-acid is sourced from PubChem (CID 86643708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).