2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C18H19FN4O3S2 — CID 25104686

IUPAC2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4O3S2/c1-26-15-8-6-13(7-9-15)20-16(24)10-28-11-17(25)22-23-18(27)21-14-4-2-12(19)3-5-14/h2-9H,10-11H2,1H3,(H,20,24)(H,22,25)(H2,21,23,27)
InChIKeyPZOCZFPQNFEXND-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.52
Rot. Bonds7

About 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 25104686) has the molecular formula C18H19FN4O3S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID25104686
Molecular FormulaC18H19FN4O3S2
Molecular Weight422.51 g/mol
Exact Mass422.09
IUPAC Name2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4O3S2/c1-26-15-8-6-13(7-9-15)20-16(24)10-28-11-17(25)22-23-18(27)21-14-4-2-12(19)3-5-14/h2-9H,10-11H2,1H3,(H,20,24)(H,22,25)(H2,21,23,27)
InChIKeyPZOCZFPQNFEXND-UHFFFAOYSA-N
XLogP2.52
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-(4-methoxyphenyl)-2-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 9477823
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9164992
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
N-(4-fluorophenyl)-2-[2-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanylacetamide
CID 55364369
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9298853
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715
N-(4-fluorophenyl)-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetamide
CID 24536642

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 25104686) is 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is PZOCZFPQNFEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S2/c1-26-15-8-6-13(7-9-15)20-16(24)10-28-11-17(25)22-23-18(27)21-14-4-2-12(19)3-5-14/h2-9H,10-11H2,1H3,(H,20,24)(H,22,25)(H2,21,23,27).
What are the key properties of 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 25104686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).