[4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate

C23H26N4O2S — CID 84568133

IUPAC[4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc(SC#N)cc2)C2CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16-3-4-17(2)21(13-16)26-23(29)14-27(19-7-8-19)12-11-22(28)25-18-5-9-20(10-6-18)30-15-24/h3-6,9-10,13,19H,7-8,11-12,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyLODDRBIHNWFITR-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.31
Rot. Bonds9

About [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate

[4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate (PubChem CID 84568133) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate
PubChem CID84568133
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name[4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc(SC#N)cc2)C2CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-16-3-4-17(2)21(13-16)26-23(29)14-27(19-7-8-19)12-11-22(28)25-18-5-9-20(10-6-18)30-15-24/h3-6,9-10,13,19H,7-8,11-12,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyLODDRBIHNWFITR-UHFFFAOYSA-N
XLogP4.31
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,5-dimethylphenyl)propanamide
CID 84567734
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 84568147
5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid
CID 84567726
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,3-dimethylphenyl)propanamide
CID 84567732
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-nitrophenyl)propanamide
CID 84568205
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-methoxyphenyl)propanamide
CID 84567756
methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84568156
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567778
N-(2-chloro-4,6-dimethylphenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567729
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2-propan-2-ylphenyl)propanamide
CID 84567801
2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid
CID 84562924
N-benzyl-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84566542

Frequently Asked Questions

What is the IUPAC name of [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate (CID 84568133) is [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate is Cc1ccc(C)c(NC(=O)CN(CCC(=O)Nc2ccc(SC#N)cc2)C2CC2)c1.
What is the InChIKey of [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate?
The InChIKey is LODDRBIHNWFITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-3-4-17(2)21(13-16)26-23(29)14-27(19-7-8-19)12-11-22(28)25-18-5-9-20(10-6-18)30-15-24/h3-6,9-10,13,19H,7-8,11-12,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate?
[4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate has a molecular weight of 422.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]phenyl] thiocyanate is sourced from PubChem (CID 84568133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).