N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide

C15H12BrN5S — CID 155144400

IUPACN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
SMILESN/C(=N\C(N)=N\c1nc2ccccc2s1)c1cccc(Br)c1
InChIInChI=1S/C15H12BrN5S/c16-10-5-3-4-9(8-10)13(17)20-14(18)21-15-19-11-6-1-2-7-12(11)22-15/h1-8H,(H4,17,18,19,20,21)
InChIKeyTVQSZDNQGRDBHZ-UHFFFAOYSA-N
MW374.27 g/mol
LogP3.41
Rot. Bonds2

About N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide

N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide (PubChem CID 155144400) has the molecular formula C15H12BrN5S and a molecular weight of 374.27 g/mol. Its IUPAC name is N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
PubChem CID155144400
Molecular FormulaC15H12BrN5S
Molecular Weight374.27 g/mol
Exact Mass373.00
IUPAC NameN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
SMILESN/C(=N\C(N)=N\c1nc2ccccc2s1)c1cccc(Br)c1
InChIInChI=1S/C15H12BrN5S/c16-10-5-3-4-9(8-10)13(17)20-14(18)21-15-19-11-6-1-2-7-12(11)22-15/h1-8H,(H4,17,18,19,20,21)
InChIKeyTVQSZDNQGRDBHZ-UHFFFAOYSA-N
XLogP3.41
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
CID 155144515
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide
CID 159280923
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide
CID 158774476
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
CID 155144447
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3,5-dichloropyridine-2-carboximidamide
CID 155144509
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
N'-amino-3-bromobenzenecarboximidamide
CID 83534045
N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide
CID 174165578
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
[2-(3-bromophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847035
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-bromobenzamide
CID 41109489

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide?
The IUPAC name of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide (CID 155144400) is N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide.
What is the SMILES notation for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide?
The canonical SMILES for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide is N/C(=N\C(N)=N\c1nc2ccccc2s1)c1cccc(Br)c1.
What is the InChIKey of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide?
The InChIKey is TVQSZDNQGRDBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5S/c16-10-5-3-4-9(8-10)13(17)20-14(18)21-15-19-11-6-1-2-7-12(11)22-15/h1-8H,(H4,17,18,19,20,21).
What are the key properties of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide?
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide has a molecular weight of 374.27 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide is sourced from PubChem (CID 155144400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).