4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide

C18H18ClFN4O2S — CID 8942228

IUPAC4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4O2S/c19-14-5-3-13(4-6-14)17(26)21-10-9-16(25)23-24-18(27)22-11-12-1-7-15(20)8-2-12/h1-8H,9-11H2,(H,21,26)(H,23,25)(H2,22,24,27)
InChIKeyJNFCJKBEURPBCL-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.29
Rot. Bonds6

About 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide

4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 8942228) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID8942228
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4O2S/c19-14-5-3-13(4-6-14)17(26)21-10-9-16(25)23-24-18(27)22-11-12-1-7-15(20)8-2-12/h1-8H,9-11H2,(H,21,26)(H,23,25)(H2,22,24,27)
InChIKeyJNFCJKBEURPBCL-UHFFFAOYSA-N
XLogP2.29
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.29
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

N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 7977854
4-chloro-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 4795367
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 17374991
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
CID 7977674
N-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethylamino]propanamide
CID 109021640
N-[(4-chlorophenyl)methyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 5073710

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide (CID 8942228) is 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is JNFCJKBEURPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c19-14-5-3-13(4-6-14)17(26)21-10-9-16(25)23-24-18(27)22-11-12-1-7-15(20)8-2-12/h1-8H,9-11H2,(H,21,26)(H,23,25)(H2,22,24,27).
What are the key properties of 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide?
4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 408.89 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 8942228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).