N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide

C12H14BrClN2OS — CID 54988663

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
SMILESCCN(CCC(N)=S)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2OS/c1-2-16(6-5-11(15)18)12(17)9-4-3-8(13)7-10(9)14/h3-4,7H,2,5-6H2,1H3,(H2,15,18)
InChIKeyXWJUKOBZQDPVJE-UHFFFAOYSA-N
MW349.68 g/mol
LogP3.24
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide (PubChem CID 54988663) has the molecular formula C12H14BrClN2OS and a molecular weight of 349.68 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
PubChem CID54988663
Molecular FormulaC12H14BrClN2OS
Molecular Weight349.68 g/mol
Exact Mass347.97
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
SMILESCCN(CCC(N)=S)C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2OS/c1-2-16(6-5-11(15)18)12(17)9-4-3-8(13)7-10(9)14/h3-4,7H,2,5-6H2,1H3,(H2,15,18)
InChIKeyXWJUKOBZQDPVJE-UHFFFAOYSA-N
XLogP3.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 53.24
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-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
CID 43805487
4-bromo-2-chloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395077
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-N-ethylpyridine-4-carboxamide
CID 66464783
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-2-chloro-N-ethylbenzamide
CID 54992466
N-(3-amino-3-sulfanylidenepropyl)-5-chloro-N-ethyl-2-hydroxybenzamide
CID 54988318
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-ethylfuran-3-carboxamide
CID 106684907
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N-ethylfuran-3-carboxamide
CID 106852180
4-bromo-2-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60967608
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
CID 76922764
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
CID 113281569
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide
CID 107961729
ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide (CID 54988663) is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide is CCN(CCC(N)=S)C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide?
The InChIKey is XWJUKOBZQDPVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2OS/c1-2-16(6-5-11(15)18)12(17)9-4-3-8(13)7-10(9)14/h3-4,7H,2,5-6H2,1H3,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide has a molecular weight of 349.68 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide is sourced from PubChem (CID 54988663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).