N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide

C13H15BrN2OS — CID 114023827

IUPACN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(N)=S)C2CC2)c1Br
InChIInChI=1S/C13H15BrN2OS/c1-7-3-2-4-9(10(7)14)13(17)16-11(12(15)18)8-5-6-8/h2-4,8,11H,5-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyOJVQGSAPUPMIMD-UHFFFAOYSA-N
MW327.25 g/mol
LogP2.55
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide

N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide (PubChem CID 114023827) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide
PubChem CID114023827
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC NameN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(N)=S)C2CC2)c1Br
InChIInChI=1S/C13H15BrN2OS/c1-7-3-2-4-9(10(7)14)13(17)16-11(12(15)18)8-5-6-8/h2-4,8,11H,5-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyOJVQGSAPUPMIMD-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 52.55
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

N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide
CID 81499388
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-3-methylbenzamide
CID 61122011
2-bromo-N-(1-cyclobutylethyl)-3-methylbenzamide
CID 103855542
2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid
CID 113263253
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-bromo-3-methylbenzamide
CID 107982269
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-chlorobenzamide
CID 61123998
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2,5-dimethylbenzamide
CID 61122787
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide
CID 114103923

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide (CID 114023827) is N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide is Cc1cccc(C(=O)NC(C(N)=S)C2CC2)c1Br.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide?
The InChIKey is OJVQGSAPUPMIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-7-3-2-4-9(10(7)14)13(17)16-11(12(15)18)8-5-6-8/h2-4,8,11H,5-6H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide?
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide has a molecular weight of 327.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide is sourced from PubChem (CID 114023827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).