N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide

C25H23F3N4OS — CID 87927206

IUPACN-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
SMILESN#CCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=S)Nc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4OS/c26-25(27,28)16-17-7-10-21(11-8-17)31-24(34)32-22(23(33)30-13-3-12-29)15-18-6-9-19-4-1-2-5-20(19)14-18/h1-2,4-11,14,22H,3,13,15-16H2,(H,30,33)(H2,31,32,34)
InChIKeyQYHQXWYJWVBOOY-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.87
Rot. Bonds8

About N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide

N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide (PubChem CID 87927206) has the molecular formula C25H23F3N4OS and a molecular weight of 484.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
PubChem CID87927206
Molecular FormulaC25H23F3N4OS
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC NameN-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
SMILESN#CCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=S)Nc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4OS/c26-25(27,28)16-17-7-10-21(11-8-17)31-24(34)32-22(23(33)30-13-3-12-29)15-18-6-9-19-4-1-2-5-20(19)14-18/h1-2,4-11,14,22H,3,13,15-16H2,(H,30,33)(H2,31,32,34)
InChIKeyQYHQXWYJWVBOOY-UHFFFAOYSA-N
XLogP4.87
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
CID 87927236
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide
CID 87927834
2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 58752372
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
CID 87927641
cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 87927939
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
N-[4-(5-butylnonan-5-yl)phenyl]-3-naphthalen-2-yl-2-[[N-(3-phenylpropyl)-N'-propylcarbamimidoyl]amino]propanamide
CID 54567041
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide (CID 87927206) is N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide is N#CCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=S)Nc1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide?
The InChIKey is QYHQXWYJWVBOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4OS/c26-25(27,28)16-17-7-10-21(11-8-17)31-24(34)32-22(23(33)30-13-3-12-29)15-18-6-9-19-4-1-2-5-20(19)14-18/h1-2,4-11,14,22H,3,13,15-16H2,(H,30,33)(H2,31,32,34).
What are the key properties of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide?
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide has a molecular weight of 484.55 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide is sourced from PubChem (CID 87927206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).