3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide

C16H13FN4O3S — CID 27172663

IUPAC3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3S/c1-9-12(6-7-24-9)14(22)19-20-15(23)13-8-18-16(25)21(13)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,18,25)(H,19,22)(H,20,23)
InChIKeyHUXOWHOVPMEJNI-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.65
Rot. Bonds3

About 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide

3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide (PubChem CID 27172663) has the molecular formula C16H13FN4O3S and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide
PubChem CID27172663
Molecular FormulaC16H13FN4O3S
Molecular Weight360.37 g/mol
Exact Mass360.07
IUPAC Name3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN4O3S/c1-9-12(6-7-24-9)14(22)19-20-15(23)13-8-18-16(25)21(13)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,18,25)(H,19,22)(H,20,23)
InChIKeyHUXOWHOVPMEJNI-UHFFFAOYSA-N
XLogP2.65
TPSA92.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.65
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

N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 58965126
1-[(4-fluorobenzoyl)amino]-3-[(2-methylfuran-3-carbonyl)amino]urea
CID 51113394
N-[2-(ethylamino)-2-oxoethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18145782
3-(4-fluorophenyl)-2-sulfanylidene-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H-imidazole-4-carbohydrazide
CID 24553823
N-(3-ethylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17449995
N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 25360228
1-N',4-N'-bis(2-methylfuran-3-carbonyl)benzene-1,4-dicarbohydrazide
CID 1011836
3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24538472
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24549148
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone
CID 17499581
N'-(2,5-dichlorobenzoyl)-2-methylfuran-3-carbohydrazide
CID 965552
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylfuran-3-carboxamide
CID 110888799

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The IUPAC name of 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide (CID 27172663) is 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide.
What is the SMILES notation for 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The canonical SMILES for 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide is Cc1occc1C(=O)NNC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The InChIKey is HUXOWHOVPMEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3S/c1-9-12(6-7-24-9)14(22)19-20-15(23)13-8-18-16(25)21(13)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,18,25)(H,19,22)(H,20,23).
What are the key properties of 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide has a molecular weight of 360.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-2-sulfanylidene-1H-imidazole-4-carbohydrazide is sourced from PubChem (CID 27172663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).