4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde

C12H12N4OS2 — CID 164926217

IUPAC4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(Nc2cccc(SN)c2)n1
InChIInChI=1S/C12H12N4OS2/c1-18-12-14-6-8(7-17)11(16-12)15-9-3-2-4-10(5-9)19-13/h2-7H,13H2,1H3,(H,14,15,16)
InChIKeyBNKPZXXVZUVUTR-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.72
Rot. Bonds5

About 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde

4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 164926217) has the molecular formula C12H12N4OS2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID164926217
Molecular FormulaC12H12N4OS2
Molecular Weight292.39 g/mol
Exact Mass292.05
IUPAC Name4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(Nc2cccc(SN)c2)n1
InChIInChI=1S/C12H12N4OS2/c1-18-12-14-6-8(7-17)11(16-12)15-9-3-2-4-10(5-9)19-13/h2-7H,13H2,1H3,(H,14,15,16)
InChIKeyBNKPZXXVZUVUTR-UHFFFAOYSA-N
XLogP2.72
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde 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

4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90374373
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764
4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232854
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;4-(methylamino)-2-methylsulfanylpyrimidin-5-ol
CID 157091027
6-methyl-2-N-(3-methylsulfanylphenyl)pyridine-2,3-diamine
CID 79020854
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium
CID 163879048
3-[4-[[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 167189827
4-[3-(2-iminoethyldiazenyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 123511231
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 164926217) is 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(Nc2cccc(SN)c2)n1.
What is the InChIKey of 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is BNKPZXXVZUVUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2/c1-18-12-14-6-8(7-17)11(16-12)15-9-3-2-4-10(5-9)19-13/h2-7H,13H2,1H3,(H,14,15,16).
What are the key properties of 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 292.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 164926217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).