N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline

C16H16BrNS — CID 63449356

IUPACN-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1cccc(Br)c1
InChIInChI=1S/C16H16BrNS/c1-2-10-19-16-9-4-3-8-15(16)18-12-13-6-5-7-14(17)11-13/h2-9,11,18H,1,10,12H2
InChIKeyBJJIVUZYVUUYPX-UHFFFAOYSA-N
MW334.28 g/mol
LogP5.34
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline

N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline (PubChem CID 63449356) has the molecular formula C16H16BrNS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
PubChem CID63449356
Molecular FormulaC16H16BrNS
Molecular Weight334.28 g/mol
Exact Mass333.02
IUPAC NameN-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1cccc(Br)c1
InChIInChI=1S/C16H16BrNS/c1-2-10-19-16-9-4-3-8-15(16)18-12-13-6-5-7-14(17)11-13/h2-9,11,18H,1,10,12H2
InChIKeyBJJIVUZYVUUYPX-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 60695888
2-[2-[(3-bromophenyl)methylamino]phenyl]sulfanylacetamide
CID 43231954
N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63646242
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409401
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63448914
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 60695610
5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 63449174
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
5-bromo-2-methoxy-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
CID 8823907
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline (CID 63449356) is N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is BJJIVUZYVUUYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNS/c1-2-10-19-16-9-4-3-8-15(16)18-12-13-6-5-7-14(17)11-13/h2-9,11,18H,1,10,12H2.
What are the key properties of N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline?
N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 334.28 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 63449356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).