3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide

C14H16N2O2S — CID 63581352

IUPAC3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
SMILESCc1ccc(SCc2ccoc2C(=O)NN)cc1C
InChIInChI=1S/C14H16N2O2S/c1-9-3-4-12(7-10(9)2)19-8-11-5-6-18-13(11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyBCHUJWFVAQDMKO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.79
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide

3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide (PubChem CID 63581352) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
PubChem CID63581352
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide
SMILESCc1ccc(SCc2ccoc2C(=O)NN)cc1C
InChIInChI=1S/C14H16N2O2S/c1-9-3-4-12(7-10(9)2)19-8-11-5-6-18-13(11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17)
InChIKeyBCHUJWFVAQDMKO-UHFFFAOYSA-N
XLogP2.79
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.79
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

N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]furan-2-carbohydrazide
CID 4792971
N'-(furan-2-carbonyl)-5-(4-methylsulfanylphenyl)furan-2-carbohydrazide
CID 145988052
N'-(4-methylbenzenesulfonyl)furan-2-carbohydrazide
CID 668208
(E)-N'-(4-(methylthio)benzylidene)furan-2-carbohydrazide
CID 6879884
N'-(2-methylbenzoyl)-2-furohydrazide
CID 732291
N'-[Bis(benzylsulfanyl)methylene]-2-furohydrazide
CID 139073898
(E)-N'-[4-(Methylsulfanyl)benzylidene]furan-2-carbohydrazide monohydrate
CID 139079327
N'-[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]furan-2-carbohydrazide
CID 7744024
N'-[2-(3,4-difluorophenyl)sulfanylacetyl]furan-2-carbohydrazide
CID 8233278
[2-[2-(Furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 8263969
N'-[2-(2,5-difluorophenyl)sulfanylacetyl]furan-2-carbohydrazide
CID 9366989
N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]furan-2-carbohydrazide
CID 9367168

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide (CID 63581352) is 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide is Cc1ccc(SCc2ccoc2C(=O)NN)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
The InChIKey is BCHUJWFVAQDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-3-4-12(7-10(9)2)19-8-11-5-6-18-13(11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide?
3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide has a molecular weight of 276.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfanylmethyl]furan-2-carbohydrazide is sourced from PubChem (CID 63581352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).