N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine

C13H21BrN2OS — CID 57157578

IUPACN-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine
SMILESC=S(=O)(NCCN(CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2OS/c1-4-16(5-2)11-10-15-18(3,17)13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,15,17)
InChIKeyYNTSNBXIGMTOIX-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.37
Rot. Bonds7

About N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine

N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 57157578) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine
PubChem CID57157578
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC NameN-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine
SMILESC=S(=O)(NCCN(CC)CC)c1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2OS/c1-4-16(5-2)11-10-15-18(3,17)13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,15,17)
InChIKeyYNTSNBXIGMTOIX-UHFFFAOYSA-N
XLogP2.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.37
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

4-tert-butyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716590
N-[2-(diethylamino)ethyl]-4-(methylamino)benzenesulfonamide
CID 43332072
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide;hydron;chloride
CID 2998823
4-[(4-bromophenyl)sulfonylamino]-N-[2-(diethylamino)ethyl]benzamide
CID 3291122
4-(4-aminophenyl)-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 110454407
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562
N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62556567
2-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716607
N'-[2-(4-bromophenyl)sulfonylethyl]-N'-ethylethane-1,2-diamine
CID 114231205
4-bromo-2,6-dichloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 4967816
3-chloro-N-[2-(diethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 8716582

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine (CID 57157578) is N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine is C=S(=O)(NCCN(CC)CC)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is YNTSNBXIGMTOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-4-16(5-2)11-10-15-18(3,17)13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,15,17).
What are the key properties of N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine?
N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 333.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-methylidene-oxo-λ6-sulfanyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 57157578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).