N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide

C20H25FN2O2S — CID 7978661

IUPACN'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25FN2O2S/c21-16-1-3-17(4-2-16)26-6-5-18(24)22-23-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,24)(H,23,25)
InChIKeyZDCKZQVTLPXEPF-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.67
Rot. Bonds5

About N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide

N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide (PubChem CID 7978661) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide
PubChem CID7978661
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC NameN'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25FN2O2S/c21-16-1-3-17(4-2-16)26-6-5-18(24)22-23-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,24)(H,23,25)
InChIKeyZDCKZQVTLPXEPF-UHFFFAOYSA-N
XLogP3.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]adamantane-1-carbohydrazide
CID 18159465
N'-butanoyladamantane-1-carbohydrazide
CID 24538351
N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 98651410
3-(4-fluorophenyl)sulfanyl-N'-phenylpropanehydrazide
CID 102604414
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650953
N-[3-[2-(adamantane-1-carbonyl)hydrazinyl]-3-oxopropyl]-2-fluorobenzenesulfonamide
CID 27550113
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
CID 51179263
1-(2,4-difluorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 51179265
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43351108
2,5-dichloro-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]benzohydrazide
CID 7910627
3-(4-fluorophenyl)sulfanyl-N-(1-phenylcyclobutyl)propanamide
CID 55462573
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide?
The IUPAC name of N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide (CID 7978661) is N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide.
What is the SMILES notation for N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide?
The canonical SMILES for N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide is O=C(CCSc1ccc(F)cc1)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide?
The InChIKey is ZDCKZQVTLPXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c21-16-1-3-17(4-2-16)26-6-5-18(24)22-23-19(25)20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2,(H,22,24)(H,23,25).
What are the key properties of N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide?
N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide has a molecular weight of 376.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-fluorophenyl)sulfanylpropanoyl]adamantane-1-carbohydrazide is sourced from PubChem (CID 7978661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).