2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide

C20H24F3N5S — CID 91287317

IUPAC2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide
SMILESCC(=C(C#N)C(=S)/N=C/N(C)C)N1CCCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H24F3N5S/c1-15(18(13-24)19(29)25-14-26(2)3)27-9-4-10-28(12-11-27)17-7-5-16(6-8-17)20(21,22)23/h5-8,14H,4,9-12H2,1-3H3/b18-15?,25-14+
InChIKeyFWRDUFHDDLQZGG-QRPPAVTRSA-N
MW423.51 g/mol
LogP3.93
Rot. Bonds4

About 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide

2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide (PubChem CID 91287317) has the molecular formula C20H24F3N5S and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide.

Molecular Properties

Compound Name2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide
PubChem CID91287317
Molecular FormulaC20H24F3N5S
Molecular Weight423.51 g/mol
Exact Mass423.17
IUPAC Name2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide
SMILESCC(=C(C#N)C(=S)/N=C/N(C)C)N1CCCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H24F3N5S/c1-15(18(13-24)19(29)25-14-26(2)3)27-9-4-10-28(12-11-27)17-7-5-16(6-8-17)20(21,22)23/h5-8,14H,4,9-12H2,1-3H3/b18-15?,25-14+
InChIKeyFWRDUFHDDLQZGG-QRPPAVTRSA-N
XLogP3.93
TPSA45.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(dimethylaminomethylidene)-3-(4-phenylpiperidin-1-yl)but-2-enethioamide
CID 86615186
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
CID 87799095
2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile
CID 156805531
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide;1-[4-(1,4-diazepan-1-yl)phenyl]ethanone
CID 158963666
(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
CID 87798823
2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
CID 90887678
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723
2-[4-[4-[(Z)-4-amino-3-cyano-4-sulfanylidenebut-2-en-2-yl]piperazin-1-yl]phenyl]-N,N-dimethylacetamide
CID 87802818
[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113078761
2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 91745165
4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715768

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide?
The IUPAC name of 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide (CID 91287317) is 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide.
What is the SMILES notation for 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide?
The canonical SMILES for 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide is CC(=C(C#N)C(=S)/N=C/N(C)C)N1CCCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide?
The InChIKey is FWRDUFHDDLQZGG-QRPPAVTRSA-N. The full InChI is InChI=1S/C20H24F3N5S/c1-15(18(13-24)19(29)25-14-26(2)3)27-9-4-10-28(12-11-27)17-7-5-16(6-8-17)20(21,22)23/h5-8,14H,4,9-12H2,1-3H3/b18-15?,25-14+.
What are the key properties of 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide?
2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide has a molecular weight of 423.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide is sourced from PubChem (CID 91287317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).