3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

C18H21N3O3S2 — CID 4792354

IUPAC3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NNC(=O)c1cccs1
InChIInChI=1S/C18H21N3O3S2/c1-12-5-3-6-13(11-12)16(22)19-14(8-10-25-2)17(23)20-21-18(24)15-7-4-9-26-15/h3-7,9,11,14H,8,10H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyRWDZUKQZKMSGDE-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.37
Rot. Bonds7

About 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 4792354) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID4792354
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NNC(=O)c1cccs1
InChIInChI=1S/C18H21N3O3S2/c1-12-5-3-6-13(11-12)16(22)19-14(8-10-25-2)17(23)20-21-18(24)15-7-4-9-26-15/h3-7,9,11,14H,8,10H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyRWDZUKQZKMSGDE-UHFFFAOYSA-N
XLogP2.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (CID 4792354) is 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)NNC(=O)c1cccs1.
What is the InChIKey of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is RWDZUKQZKMSGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-12-5-3-6-13(11-12)16(22)19-14(8-10-25-2)17(23)20-21-18(24)15-7-4-9-26-15/h3-7,9,11,14H,8,10H2,1-2H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 391.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 4792354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).