N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide

C12H14Br2N2OS — CID 114018352

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br2N2OS/c1-7(5-11(15)18)16(2)12(17)9-4-3-8(13)6-10(9)14/h3-4,6-7H,5H2,1-2H3,(H2,15,18)
InChIKeyGMJNRMZFRAWQAW-UHFFFAOYSA-N
MW394.13 g/mol
LogP3.35
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide (PubChem CID 114018352) has the molecular formula C12H14Br2N2OS and a molecular weight of 394.13 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
PubChem CID114018352
Molecular FormulaC12H14Br2N2OS
Molecular Weight394.13 g/mol
Exact Mass391.92
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H14Br2N2OS/c1-7(5-11(15)18)16(2)12(17)9-4-3-8(13)6-10(9)14/h3-4,6-7H,5H2,1-2H3,(H2,15,18)
InChIKeyGMJNRMZFRAWQAW-UHFFFAOYSA-N
XLogP3.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dibromo-N-methylbenzamide
CID 107940566
2,4-dibromo-N-butan-2-yl-N-methylbenzamide
CID 103883121
2,4-dibromo-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 114019946
N-(2-amino-2-sulfanylideneethyl)-2,4-dibromo-N-methylbenzamide
CID 107938956
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dimethoxy-N-methylbenzamide
CID 63223316
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 63223234
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide
CID 107961791
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzamide
CID 103882827
2,4-dibromo-N-butan-2-yl-N-ethylbenzamide
CID 107951577
2,4-dibromo-N-[1-(4-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 107939270
N-(1-aminopropan-2-yl)-4-bromo-2-chloro-N-methylbenzamide
CID 119584919

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide (CID 114018352) is N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide is CC(CC(N)=S)N(C)C(=O)c1ccc(Br)cc1Br.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide?
The InChIKey is GMJNRMZFRAWQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2OS/c1-7(5-11(15)18)16(2)12(17)9-4-3-8(13)6-10(9)14/h3-4,6-7H,5H2,1-2H3,(H2,15,18).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide has a molecular weight of 394.13 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide is sourced from PubChem (CID 114018352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).