3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide

C19H17FN4O2S2 — CID 24553823

IUPAC3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H17FN4O2S2/c20-12-5-7-13(8-6-12)24-14(10-21-19(24)27)17(25)22-23-18(26)16-9-11-3-1-2-4-15(11)28-16/h5-10H,1-4H2,(H,21,27)(H,22,25)(H,23,26)
InChIKeyMSFLUZHOFKWMRO-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.69
Rot. Bonds3

About 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide

3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide (PubChem CID 24553823) has the molecular formula C19H17FN4O2S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
PubChem CID24553823
Molecular FormulaC19H17FN4O2S2
Molecular Weight416.50 g/mol
Exact Mass416.08
IUPAC Name3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
SMILESO=C(NNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H17FN4O2S2/c20-12-5-7-13(8-6-12)24-14(10-21-19(24)27)17(25)22-23-18(26)16-9-11-3-1-2-4-15(11)28-16/h5-10H,1-4H2,(H,21,27)(H,22,25)(H,23,26)
InChIKeyMSFLUZHOFKWMRO-UHFFFAOYSA-N
XLogP3.69
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.69
H-Bond Donors ≤ 53
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

3-phenyl-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
CID 24553824
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide
CID 27172663
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 24554073
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbohydrazide
CID 46529172
N-(2-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103753358
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
CID 27684840
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
The IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide (CID 24553823) is 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
The canonical SMILES for 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide is O=C(NNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
The InChIKey is MSFLUZHOFKWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S2/c20-12-5-7-13(8-6-12)24-14(10-21-19(24)27)17(25)22-23-18(26)16-9-11-3-1-2-4-15(11)28-16/h5-10H,1-4H2,(H,21,27)(H,22,25)(H,23,26).
What are the key properties of 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide?
3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide has a molecular weight of 416.50 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide is sourced from PubChem (CID 24553823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).