N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene

C21H21BrN2OS — CID 170977109

IUPACN-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene
SMILESCc1ccc(C)cc1.O=CNc1cccc(SNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2OS.C8H10/c14-10-4-6-11(7-5-10)16-18-13-3-1-2-12(8-13)15-9-17;1-7-3-5-8(2)6-4-7/h1-9,16H,(H,15,17);3-6H,1-2H3
InChIKeyOOVWGVDCYCTUEI-UHFFFAOYSA-N
MW429.38 g/mol
LogP6.44
Rot. Bonds5

About N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene

N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene (PubChem CID 170977109) has the molecular formula C21H21BrN2OS and a molecular weight of 429.38 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene
PubChem CID170977109
Molecular FormulaC21H21BrN2OS
Molecular Weight429.38 g/mol
Exact Mass428.06
IUPAC NameN-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene
SMILESCc1ccc(C)cc1.O=CNc1cccc(SNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrN2OS.C8H10/c14-10-4-6-11(7-5-10)16-18-13-3-1-2-12(8-13)15-9-17;1-7-3-5-8(2)6-4-7/h1-9,16H,(H,15,17);3-6H,1-2H3
InChIKeyOOVWGVDCYCTUEI-UHFFFAOYSA-N
XLogP6.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromoanilino)sulfanyl-N-methylaniline
CID 156859787
ethane;N-(4-methylphenyl)formamide
CID 142066401
N-(4-bromophenyl)formamide;methane
CID 163289567
N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide
CID 156859899
N-[4-(4-methylphenyl)phenyl]formamide
CID 87370886
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
1,3-dinitrobenzene;N-(3-methylphenyl)formamide
CID 174339659
N-methyl-4-phenoxyaniline;N-(3-methylphenyl)formamide
CID 143184323
N-[4-[(3-bromophenyl)carbamoylamino]-2-methylphenyl]formamide
CID 155694087
(Z)-3-(3-anilinosulfanylphenyl)-N,2-dihydroxyprop-2-enamide
CID 145360332
1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
N-[3-(methanesulfonamido)phenyl]formamide
CID 54434866

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene?
The IUPAC name of N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene (CID 170977109) is N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene.
What is the SMILES notation for N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene?
The canonical SMILES for N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene is Cc1ccc(C)cc1.O=CNc1cccc(SNc2ccc(Br)cc2)c1.
What is the InChIKey of N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene?
The InChIKey is OOVWGVDCYCTUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS.C8H10/c14-10-4-6-11(7-5-10)16-18-13-3-1-2-12(8-13)15-9-17;1-7-3-5-8(2)6-4-7/h1-9,16H,(H,15,17);3-6H,1-2H3.
What are the key properties of N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene?
N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene has a molecular weight of 429.38 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)sulfanylphenyl]formamide;1,4-xylene is sourced from PubChem (CID 170977109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).