5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide

C13H13ClN2O2S — CID 114792304

IUPAC5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide
SMILESNNC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O2S/c14-10-3-1-9(2-4-10)7-19-8-11-5-6-12(18-11)13(17)16-15/h1-6H,7-8,15H2,(H,16,17)
InChIKeyKHCFHLPSZAOWAK-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.97
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide

5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide (PubChem CID 114792304) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide
PubChem CID114792304
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide
SMILESNNC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O2S/c14-10-3-1-9(2-4-10)7-19-8-11-5-6-12(18-11)13(17)16-15/h1-6H,7-8,15H2,(H,16,17)
InChIKeyKHCFHLPSZAOWAK-UHFFFAOYSA-N
XLogP2.97
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3358106
5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580705
N-[[5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-yl]methyl]ethanamine
CID 114792502
5-[(2,6-dichlorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 55212131
5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580707
5-[(2-aminophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582387
5-(difluoromethylsulfanylmethyl)furan-2-carbohydrazide
CID 43244787
N-[[5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-yl]methyl]-2-methylpropan-2-amine
CID 114792588
5-[[2-(4-chloroanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896163
N-benzyl-5-[(3-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 5085443
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 55213514

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide (CID 114792304) is 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide is NNC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide?
The InChIKey is KHCFHLPSZAOWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-10-3-1-9(2-4-10)7-19-8-11-5-6-12(18-11)13(17)16-15/h1-6H,7-8,15H2,(H,16,17).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide?
5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide has a molecular weight of 296.78 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide is sourced from PubChem (CID 114792304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).