N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide

C21H31F2N3S — CID 134569053

IUPACN'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide
SMILESC=C(NCCCC)/C(=C\N=C(/C)N)SCCCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C21H31F2N3S/c1-5-6-13-25-16(2)20(15-26-17(3)24)27-14-7-8-18-9-11-19(12-10-18)21(4,22)23/h9-12,15,25H,2,5-8,13-14H2,1,3-4H3,(H2,24,26)/b20-15+
InChIKeyNLNJYNMAEVLFLH-HMMYKYKNSA-N
MW395.56 g/mol
LogP5.59
Rot. Bonds12

About N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide

N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide (PubChem CID 134569053) has the molecular formula C21H31F2N3S and a molecular weight of 395.56 g/mol. Its IUPAC name is N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide
PubChem CID134569053
Molecular FormulaC21H31F2N3S
Molecular Weight395.56 g/mol
Exact Mass395.22
IUPAC NameN'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide
SMILESC=C(NCCCC)/C(=C\N=C(/C)N)SCCCc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C21H31F2N3S/c1-5-6-13-25-16(2)20(15-26-17(3)24)27-14-7-8-18-9-11-19(12-10-18)21(4,22)23/h9-12,15,25H,2,5-8,13-14H2,1,3-4H3,(H2,24,26)/b20-15+
InChIKeyNLNJYNMAEVLFLH-HMMYKYKNSA-N
XLogP5.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 20693032
5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 59972497
5-Methylsulfanyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 73697115
N'-[(E)-2-[(4-ethyl-3H-pyrrol-2-yl)methylsulfanyl]prop-1-enyl]-N-[3-(2-fluorophenyl)prop-1-en-2-yl]ethanimidamide
CID 142070173
N'-[(1E)-2-[4-[2-[[(2E,4E)-5-(1,1-difluoroethyl)hepta-2,4,6-trien-3-yl]amino]prop-2-enyl]phenyl]buta-1,3-dienyl]-N-[(3E)-hexa-1,3-dien-3-yl]ethanimidamide
CID 166877063
N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide
CID 142070106
N-[3-(2,3-difluorophenyl)prop-1-en-2-yl]-N'-[(E)-2-[2-[(Z)-prop-1-enyl]iminopropylsulfanyl]prop-1-enyl]ethanimidamide;propane
CID 142070105

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide?
The IUPAC name of N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide (CID 134569053) is N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide is C=C(NCCCC)/C(=C\N=C(/C)N)SCCCc1ccc(C(C)(F)F)cc1.
What is the InChIKey of N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide?
The InChIKey is NLNJYNMAEVLFLH-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H31F2N3S/c1-5-6-13-25-16(2)20(15-26-17(3)24)27-14-7-8-18-9-11-19(12-10-18)21(4,22)23/h9-12,15,25H,2,5-8,13-14H2,1,3-4H3,(H2,24,26)/b20-15+.
What are the key properties of N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide?
N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide has a molecular weight of 395.56 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 134569053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).