N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide

C21H19FN4O2S — CID 9469312

IUPACN-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NCC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c22-16-8-10-17(11-9-16)24-21(29)26-25-20(28)13-23-19(27)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyPKBMTLDIFARSFM-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.66
Rot. Bonds5

About N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide

N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide (PubChem CID 9469312) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
PubChem CID9469312
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NCC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c22-16-8-10-17(11-9-16)24-21(29)26-25-20(28)13-23-19(27)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKeyPKBMTLDIFARSFM-UHFFFAOYSA-N
XLogP2.66
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 9469486
N-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55959917
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864
N-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 26158889
N-[2-[2-(3-methylbutanoyl)hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 46423856
2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetic acid
CID 108797411
2-naphthalen-1-yl-N-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]acetamide
CID 7677981
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
N-[2-(4-ethoxyanilino)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 7779976

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide (CID 9469312) is N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)NCC(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide?
The InChIKey is PKBMTLDIFARSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c22-16-8-10-17(11-9-16)24-21(29)26-25-20(28)13-23-19(27)12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H,23,27)(H,25,28)(H2,24,26,29).
What are the key properties of N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide?
N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide has a molecular weight of 410.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 9469312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).