N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide

C14H13BrN2O2S2 — CID 4808652

IUPACN'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=O)c1cccs1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-7-10(15)4-5-11(9)21-8-13(18)16-17-14(19)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyIXWICCJZHIJYNR-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.37
Rot. Bonds4

About N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide

N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide (PubChem CID 4808652) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide
PubChem CID4808652
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC NameN'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=O)c1cccs1
InChIInChI=1S/C14H13BrN2O2S2/c1-9-7-10(15)4-5-11(9)21-8-13(18)16-17-14(19)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyIXWICCJZHIJYNR-UHFFFAOYSA-N
XLogP3.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide
CID 9479279
1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea
CID 9425519
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
N'-[2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylacetyl]thiophene-2-carbohydrazide
CID 18268677
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 34143404
2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 3491325
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-N'-(2,4,6-trichlorophenyl)acetohydrazide
CID 5199553
N-(2,4-dimethylphenyl)-2-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide
CID 7979282
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55384827
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide (CID 4808652) is N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide is Cc1cc(Br)ccc1SCC(=O)NNC(=O)c1cccs1.
What is the InChIKey of N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide?
The InChIKey is IXWICCJZHIJYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-9-7-10(15)4-5-11(9)21-8-13(18)16-17-14(19)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide?
N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide has a molecular weight of 385.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 4808652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).