1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine

C14H11BrN2S — CID 65474847

IUPAC1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine
SMILESNc1ccc(Nc2ccc3sccc3c2)c(Br)c1
InChIInChI=1S/C14H11BrN2S/c15-12-8-10(16)1-3-13(12)17-11-2-4-14-9(7-11)5-6-18-14/h1-8,17H,16H2
InChIKeyVMAWVHLRJBJPGY-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.99
Rot. Bonds2

About 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine

1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine (PubChem CID 65474847) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine
PubChem CID65474847
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine
SMILESNc1ccc(Nc2ccc3sccc3c2)c(Br)c1
InChIInChI=1S/C14H11BrN2S/c15-12-8-10(16)1-3-13(12)17-11-2-4-14-9(7-11)5-6-18-14/h1-8,17H,16H2
InChIKeyVMAWVHLRJBJPGY-UHFFFAOYSA-N
XLogP4.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-benzothiophen-5-yl)-2-bromobenzenesulfonamide
CID 65475216
2-N-(1-benzothiophen-5-yl)benzene-1,2-diamine
CID 65475625
1-N-(1-benzothiophen-5-yl)-4-chlorobenzene-1,2-diamine
CID 65476209
4-(1-benzothiophen-5-ylamino)-3-chlorobenzonitrile
CID 65474945
2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile
CID 114901953
2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid
CID 83206087
1-N-(1-benzothiophen-5-yl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259351
2-(1-benzothiophen-5-ylamino)-5-chlorobenzonitrile
CID 65475337
2-N-(1-benzothiophen-5-yl)-4-methylpyridine-2,5-diamine
CID 79175673
2-N-(1-benzothiophen-5-yl)-1,3,4-oxadiazole-2,5-diamine
CID 103437072
3-amino-N-(1-benzothiophen-5-yl)-4-bromobenzamide
CID 62057837
2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid
CID 104500715

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine?
The IUPAC name of 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine (CID 65474847) is 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine?
The canonical SMILES for 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine is Nc1ccc(Nc2ccc3sccc3c2)c(Br)c1.
What is the InChIKey of 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine?
The InChIKey is VMAWVHLRJBJPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c15-12-8-10(16)1-3-13(12)17-11-2-4-14-9(7-11)5-6-18-14/h1-8,17H,16H2.
What are the key properties of 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine?
1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine has a molecular weight of 319.23 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine is sourced from PubChem (CID 65474847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).