butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide

C28H30F3N5O3S — CID 142354805

IUPACbutyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide
SMILESCCCCOC(=O)NN.Cc1ccc(C(CNC=S)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1
InChIInChI=1S/C23H18F3N3OS.C5H12N2O2/c1-15-2-8-19(21(24)10-15)20(13-28-14-31)23(25,26)22-9-7-18(12-29-22)30-17-5-3-16(11-27)4-6-17;1-2-3-4-9-5(8)7-6/h2-10,12,14,20H,13H2,1H3,(H,28,31);2-4,6H2,1H3,(H,7,8)
InChIKeyKYLHYSXEFLKNMT-UHFFFAOYSA-N
MW573.64 g/mol
LogP6.00
Rot. Bonds11

About butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide

butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide (PubChem CID 142354805) has the molecular formula C28H30F3N5O3S and a molecular weight of 573.64 g/mol. Its IUPAC name is butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide.

Molecular Properties

Compound Namebutyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide
PubChem CID142354805
Molecular FormulaC28H30F3N5O3S
Molecular Weight573.64 g/mol
Exact Mass573.20
IUPAC Namebutyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide
SMILESCCCCOC(=O)NN.Cc1ccc(C(CNC=S)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1
InChIInChI=1S/C23H18F3N3OS.C5H12N2O2/c1-15-2-8-19(21(24)10-15)20(13-28-14-31)23(25,26)22-9-7-18(12-29-22)30-17-5-3-16(11-27)4-6-17;1-2-3-4-9-5(8)7-6/h2-10,12,14,20H,13H2,1H3,(H,28,31);2-4,6H2,1H3,(H,7,8)
InChIKeyKYLHYSXEFLKNMT-UHFFFAOYSA-N
XLogP6.00
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[amino-[3-[5-(4-cyano-2-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]amino]methanimidamide
CID 134592735
4-[[6-[1,1-difluoro-2-(2-fluoro-4-methylphenyl)-2-nitroso-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 166650000
2-[5-(4-cyanophenoxy)-2-pyridinyl]-2,2-difluoroacetic acid
CID 146400075
N,N'-diamino-N-[3-[5-(4-cyano-3-fluorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 134592720
4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;ethane
CID 145315236
2-(2,4-difluorophenyl)-3,3-difluoro-3-(5-methyl-2-pyridinyl)propan-1-ol
CID 144927672
tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate
CID 139465321
N-(2-amino-4-methylphenyl)-2-(4-cyanophenoxy)acetamide
CID 43376508
N,N'-diamino-N-[3-[5-[2-[4-[(5-cyano-2-pyridinyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoropropyl]methanimidamide
CID 134288883
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
CID 157330326
N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide
CID 135293356

Frequently Asked Questions

What is the IUPAC name of butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide?
The IUPAC name of butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide (CID 142354805) is butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide.
What is the SMILES notation for butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide?
The canonical SMILES for butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide is CCCCOC(=O)NN.Cc1ccc(C(CNC=S)C(F)(F)c2ccc(Oc3ccc(C#N)cc3)cn2)c(F)c1.
What is the InChIKey of butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide?
The InChIKey is KYLHYSXEFLKNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3OS.C5H12N2O2/c1-15-2-8-19(21(24)10-15)20(13-28-14-31)23(25,26)22-9-7-18(12-29-22)30-17-5-3-16(11-27)4-6-17;1-2-3-4-9-5(8)7-6/h2-10,12,14,20H,13H2,1H3,(H,28,31);2-4,6H2,1H3,(H,7,8).
What are the key properties of butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide?
butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide has a molecular weight of 573.64 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-aminocarbamate;N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-3,3-difluoro-2-(2-fluoro-4-methylphenyl)propyl]methanethioamide is sourced from PubChem (CID 142354805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).