4-chloro-2-methanethioylpyrimidine-5-carboxylic acid

C6H3ClN2O2S — CID 87890317

IUPAC4-chloro-2-methanethioylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C=S)nc1Cl
InChIInChI=1S/C6H3ClN2O2S/c7-5-3(6(10)11)1-8-4(2-12)9-5/h1-2H,(H,10,11)
InChIKeyXXTFABLHSVQQPU-UHFFFAOYSA-N
MW202.62 g/mol
LogP1.18
Rot. Bonds2

About 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid

4-chloro-2-methanethioylpyrimidine-5-carboxylic acid (PubChem CID 87890317) has the molecular formula C6H3ClN2O2S and a molecular weight of 202.62 g/mol. Its IUPAC name is 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-methanethioylpyrimidine-5-carboxylic acid
PubChem CID87890317
Molecular FormulaC6H3ClN2O2S
Molecular Weight202.62 g/mol
Exact Mass201.96
IUPAC Name4-chloro-2-methanethioylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C=S)nc1Cl
InChIInChI=1S/C6H3ClN2O2S/c7-5-3(6(10)11)1-8-4(2-12)9-5/h1-2H,(H,10,11)
InChIKeyXXTFABLHSVQQPU-UHFFFAOYSA-N
XLogP1.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.62
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid (CID 87890317) is 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(C=S)nc1Cl.
What is the InChIKey of 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid?
The InChIKey is XXTFABLHSVQQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O2S/c7-5-3(6(10)11)1-8-4(2-12)9-5/h1-2H,(H,10,11).
What are the key properties of 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid?
4-chloro-2-methanethioylpyrimidine-5-carboxylic acid has a molecular weight of 202.62 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methanethioylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 87890317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).