N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide

C23H22N4OS — CID 87927236

IUPACN-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
SMILESN#CCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=S)Nc1ccccc1
InChIInChI=1S/C23H22N4OS/c24-13-6-14-25-22(28)21(27-23(29)26-20-9-2-1-3-10-20)16-17-11-12-18-7-4-5-8-19(18)15-17/h1-5,7-12,15,21H,6,14,16H2,(H,25,28)(H2,26,27,29)
InChIKeySENMNHRYYZKZCV-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.77
Rot. Bonds7

About N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide

N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide (PubChem CID 87927236) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
PubChem CID87927236
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
SMILESN#CCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=S)Nc1ccccc1
InChIInChI=1S/C23H22N4OS/c24-13-6-14-25-22(28)21(27-23(29)26-20-9-2-1-3-10-20)16-17-11-12-18-7-4-5-8-19(18)15-17/h1-5,7-12,15,21H,6,14,16H2,(H,25,28)(H2,26,27,29)
InChIKeySENMNHRYYZKZCV-UHFFFAOYSA-N
XLogP3.77
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.77
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-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
CID 87927206
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
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
N-(2-cyanoethyl)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamothioylamino]propanamide
CID 87927834
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
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
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide (CID 87927236) is N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide is N#CCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=S)Nc1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide?
The InChIKey is SENMNHRYYZKZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c24-13-6-14-25-22(28)21(27-23(29)26-20-9-2-1-3-10-20)16-17-11-12-18-7-4-5-8-19(18)15-17/h1-5,7-12,15,21H,6,14,16H2,(H,25,28)(H2,26,27,29).
What are the key properties of N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide?
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide has a molecular weight of 402.52 g/mol, XLogP of 3.77, 7 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-(phenylcarbamothioylamino)propanamide is sourced from PubChem (CID 87927236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).