3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

C14H18FN3OS2 — CID 66228882

IUPAC3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCC(N)CSCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H18FN3OS2/c1-2-8(16)6-20-7-9-12-10(15)4-3-5-11(12)21-13(9)14(19)18-17/h3-5,8H,2,6-7,16-17H2,1H3,(H,18,19)
InChIKeyAXUBZZQRKQXYEG-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.61
Rot. Bonds6

About 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide

3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (PubChem CID 66228882) has the molecular formula C14H18FN3OS2 and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
PubChem CID66228882
Molecular FormulaC14H18FN3OS2
Molecular Weight327.45 g/mol
Exact Mass327.09
IUPAC Name3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
SMILESCCC(N)CSCc1c(C(=O)NN)sc2cccc(F)c12
InChIInChI=1S/C14H18FN3OS2/c1-2-8(16)6-20-7-9-12-10(15)4-3-5-11(12)21-13(9)14(19)18-17/h3-5,8H,2,6-7,16-17H2,1H3,(H,18,19)
InChIKeyAXUBZZQRKQXYEG-UHFFFAOYSA-N
XLogP2.61
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-1-benzothiophene-2-carbohydrazide
CID 66103660
3-(butan-2-yloxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570522
3-(diethylaminomethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63570306
4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 55214172
4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 107746401
3-(but-3-enoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 63574344
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide
CID 106206522
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
3-(2-aminoethylsulfanylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63582377
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide (CID 66228882) is 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is CCC(N)CSCc1c(C(=O)NN)sc2cccc(F)c12.
What is the InChIKey of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
The InChIKey is AXUBZZQRKQXYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS2/c1-2-8(16)6-20-7-9-12-10(15)4-3-5-11(12)21-13(9)14(19)18-17/h3-5,8H,2,6-7,16-17H2,1H3,(H,18,19).
What are the key properties of 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide?
3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide has a molecular weight of 327.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobutylsulfanylmethyl)-4-fluoro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 66228882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).