[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate

C21H16N4S2 — CID 21012084

IUPAC[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(SC#N)cc4)c23)cc1
InChIInChI=1S/C21H16N4S2/c1-13-3-5-15(6-4-13)18-14(2)27-21-19(18)20(23-12-24-21)25-16-7-9-17(10-8-16)26-11-22/h3-10,12H,1-2H3,(H,23,24,25)
InChIKeyGXJUCLMAPOCIIQ-UHFFFAOYSA-N
MW388.52 g/mol
LogP6.29
Rot. Bonds4

About [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate

[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate (PubChem CID 21012084) has the molecular formula C21H16N4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
PubChem CID21012084
Molecular FormulaC21H16N4S2
Molecular Weight388.52 g/mol
Exact Mass388.08
IUPAC Name[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(SC#N)cc4)c23)cc1
InChIInChI=1S/C21H16N4S2/c1-13-3-5-15(6-4-13)18-14(2)27-21-19(18)20(23-12-24-21)25-16-7-9-17(10-8-16)26-11-22/h3-10,12H,1-2H3,(H,23,24,25)
InChIKeyGXJUCLMAPOCIIQ-UHFFFAOYSA-N
XLogP6.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate (CID 21012084) is [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate is Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(SC#N)cc4)c23)cc1.
What is the InChIKey of [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
The InChIKey is GXJUCLMAPOCIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S2/c1-13-3-5-15(6-4-13)18-14(2)27-21-19(18)20(23-12-24-21)25-16-7-9-17(10-8-16)26-11-22/h3-10,12H,1-2H3,(H,23,24,25).
What are the key properties of [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate has a molecular weight of 388.52 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate is sourced from PubChem (CID 21012084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).