N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide

C17H20BrN3O2S2 — CID 86958636

IUPACN-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nccs1)NCCCCSc1ccccc1Br
InChIInChI=1S/C17H20BrN3O2S2/c18-13-5-1-2-6-14(13)24-11-4-3-9-19-15(22)7-8-16(23)21-17-20-10-12-25-17/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,19,22)(H,20,21,23)
InChIKeyVFFFUJCWJGZRIV-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.31
Rot. Bonds10

About N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide

N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide (PubChem CID 86958636) has the molecular formula C17H20BrN3O2S2 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide
PubChem CID86958636
Molecular FormulaC17H20BrN3O2S2
Molecular Weight442.40 g/mol
Exact Mass441.02
IUPAC NameN-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)Nc1nccs1)NCCCCSc1ccccc1Br
InChIInChI=1S/C17H20BrN3O2S2/c18-13-5-1-2-6-14(13)24-11-4-3-9-19-15(22)7-8-16(23)21-17-20-10-12-25-17/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,19,22)(H,20,21,23)
InChIKeyVFFFUJCWJGZRIV-UHFFFAOYSA-N
XLogP4.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide (CID 86958636) is N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide is O=C(CCC(=O)Nc1nccs1)NCCCCSc1ccccc1Br.
What is the InChIKey of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is VFFFUJCWJGZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S2/c18-13-5-1-2-6-14(13)24-11-4-3-9-19-15(22)7-8-16(23)21-17-20-10-12-25-17/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,19,22)(H,20,21,23).
What are the key properties of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide?
N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 442.40 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 86958636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).