5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide

C15H15BrN2O2S2 — CID 4847342

IUPAC5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide
SMILESO=C(CCCSc1ccccc1)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H15BrN2O2S2/c16-13-9-8-12(22-13)15(20)18-17-14(19)7-4-10-21-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,17,19)(H,18,20)
InChIKeyXJBDNXFJTWXIJA-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.84
Rot. Bonds6

About 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide

5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide (PubChem CID 4847342) has the molecular formula C15H15BrN2O2S2 and a molecular weight of 399.34 g/mol. Its IUPAC name is 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide
PubChem CID4847342
Molecular FormulaC15H15BrN2O2S2
Molecular Weight399.34 g/mol
Exact Mass397.98
IUPAC Name5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide
SMILESO=C(CCCSc1ccccc1)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H15BrN2O2S2/c16-13-9-8-12(22-13)15(20)18-17-14(19)7-4-10-21-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,17,19)(H,18,20)
InChIKeyXJBDNXFJTWXIJA-UHFFFAOYSA-N
XLogP3.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
N'-(3-phenylsulfanylpropanoyl)thiophene-2-carbohydrazide
CID 9479389
benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
CID 55823437
5-bromo-N'-(3-naphthalen-2-ylpropanoyl)thiophene-2-carbohydrazide
CID 55857705
5-bromo-N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821937
5-bromo-N'-[3-(4-methylphenyl)propanoyl]thiophene-2-carbohydrazide
CID 31950441
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
5-bromo-N-(2-chloro-2-phenylethyl)thiophene-2-carboxamide
CID 114295719
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
CID 3694417
N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 40730667
N'-acetyl-3-phenylsulfanylpropanehydrazide
CID 30905937
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide (CID 4847342) is 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide is O=C(CCCSc1ccccc1)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide?
The InChIKey is XJBDNXFJTWXIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S2/c16-13-9-8-12(22-13)15(20)18-17-14(19)7-4-10-21-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,17,19)(H,18,20).
What are the key properties of 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide?
5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide has a molecular weight of 399.34 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-(4-phenylsulfanylbutanoyl)thiophene-2-carbohydrazide is sourced from PubChem (CID 4847342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).