1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide

C21H16F3N5OS — CID 134373102

IUPAC1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(N(C=S)c2cccc(C#N)c2)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5OS/c1-28(16-9-17(21(22,23)24)18(11-26)27-12-16)19(30)20(6-3-7-20)29(13-31)15-5-2-4-14(8-15)10-25/h2,4-5,8-9,12-13H,3,6-7H2,1H3
InChIKeyVLNIRSRNQNAHOI-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.19
Rot. Bonds5

About 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide

1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide (PubChem CID 134373102) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide
PubChem CID134373102
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(N(C=S)c2cccc(C#N)c2)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5OS/c1-28(16-9-17(21(22,23)24)18(11-26)27-12-16)19(30)20(6-3-7-20)29(13-31)15-5-2-4-14(8-15)10-25/h2,4-5,8-9,12-13H,3,6-7H2,1H3
InChIKeyVLNIRSRNQNAHOI-UHFFFAOYSA-N
XLogP4.19
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
CID 126514291
4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
CID 143332685
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea
CID 126527169
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide
CID 138614463
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-(1-formylcyclobutyl)-1-methylthiourea
CID 130246455
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-(1-formylcyclobutyl)-1-methylthiourea
CID 135293080
N-(3-cyanophenyl)-N,2-dimethylpiperidine-2-carboxamide
CID 104596774
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
N-(3-cyanophenyl)-N-methylazepane-1-carboxamide
CID 79152194
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoroanilino)cyclobutane-1-carboxamide
CID 121422674

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide (CID 134373102) is 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide is CN(C(=O)C1(N(C=S)c2cccc(C#N)c2)CCC1)c1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide?
The InChIKey is VLNIRSRNQNAHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-28(16-9-17(21(22,23)24)18(11-26)27-12-16)19(30)20(6-3-7-20)29(13-31)15-5-2-4-14(8-15)10-25/h2,4-5,8-9,12-13H,3,6-7H2,1H3.
What are the key properties of 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide?
1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 134373102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).