N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide

C12H12BrClN2OS — CID 107999073

IUPACN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide
SMILESNC(=S)C(NC(=O)c1ccc(Cl)c(Br)c1)C1CC1
InChIInChI=1S/C12H12BrClN2OS/c13-8-5-7(3-4-9(8)14)12(17)16-10(11(15)18)6-1-2-6/h3-6,10H,1-2H2,(H2,15,18)(H,16,17)
InChIKeyOFSNVDJUTCJEBS-UHFFFAOYSA-N
MW347.67 g/mol
LogP2.90
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide

N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide (PubChem CID 107999073) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide
PubChem CID107999073
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC NameN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide
SMILESNC(=S)C(NC(=O)c1ccc(Cl)c(Br)c1)C1CC1
InChIInChI=1S/C12H12BrClN2OS/c13-8-5-7(3-4-9(8)14)12(17)16-10(11(15)18)6-1-2-6/h3-6,10H,1-2H2,(H2,15,18)(H,16,17)
InChIKeyOFSNVDJUTCJEBS-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 52.90
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-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-chlorobenzamide
CID 81296092
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide
CID 114103923
N-(2-amino-1-cyclopropylethyl)-3-bromo-4-chlorobenzamide
CID 114024784
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
CID 107938934
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
CID 63210336
3-bromo-4-chloro-N-(thian-4-yl)benzamide
CID 103841879
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-chlorobenzamide
CID 61123998
3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
CID 107999039
2-[(3-amino-4-chlorobenzoyl)amino]-2-cyclohexylacetic acid
CID 61159785
3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
CID 107999041
3-bromo-4-chloro-N-(1-chloropropan-2-yl)benzamide
CID 107993829

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide (CID 107999073) is N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide is NC(=S)C(NC(=O)c1ccc(Cl)c(Br)c1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide?
The InChIKey is OFSNVDJUTCJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c13-8-5-7(3-4-9(8)14)12(17)16-10(11(15)18)6-1-2-6/h3-6,10H,1-2H2,(H2,15,18)(H,16,17).
What are the key properties of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide?
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide has a molecular weight of 347.67 g/mol, XLogP of 2.90, 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)-3-bromo-4-chlorobenzamide is sourced from PubChem (CID 107999073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).