N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide

C13H17BrN2OS — CID 107982269

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide
SMILESCCC(CC(N)=S)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H17BrN2OS/c1-3-9(7-11(15)18)16-13(17)10-6-4-5-8(2)12(10)14/h4-6,9H,3,7H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZUYYHZBANQZACK-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.94
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide (PubChem CID 107982269) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide
PubChem CID107982269
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide
SMILESCCC(CC(N)=S)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H17BrN2OS/c1-3-9(7-11(15)18)16-13(17)10-6-4-5-8(2)12(10)14/h4-6,9H,3,7H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZUYYHZBANQZACK-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
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CID 65239054
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
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CID 107984013
3-amino-2-bromo-N-(1-hydroxypentan-3-yl)benzamide
CID 113495433
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CID 107984018

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide (CID 107982269) is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide is CCC(CC(N)=S)NC(=O)c1cccc(C)c1Br.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide?
The InChIKey is ZUYYHZBANQZACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-3-9(7-11(15)18)16-13(17)10-6-4-5-8(2)12(10)14/h4-6,9H,3,7H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide has a molecular weight of 329.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide is sourced from PubChem (CID 107982269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).