N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide

C18H15BrN6S — CID 143638444

IUPACN,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide
SMILESN/N=C(\NN)c1ccc2c(c1)nc(Nc1cccc(Br)c1)c1ccsc12
InChIInChI=1S/C18H15BrN6S/c19-11-2-1-3-12(9-11)22-18-14-6-7-26-16(14)13-5-4-10(8-15(13)23-18)17(24-20)25-21/h1-9H,20-21H2,(H,22,23)(H,24,25)
InChIKeyPDSSCKCQLVBIGG-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.04
Rot. Bonds3

About N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide

N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide (PubChem CID 143638444) has the molecular formula C18H15BrN6S and a molecular weight of 427.33 g/mol. Its IUPAC name is N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide
PubChem CID143638444
Molecular FormulaC18H15BrN6S
Molecular Weight427.33 g/mol
Exact Mass426.03
IUPAC NameN,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide
SMILESN/N=C(\NN)c1ccc2c(c1)nc(Nc1cccc(Br)c1)c1ccsc12
InChIInChI=1S/C18H15BrN6S/c19-11-2-1-3-12(9-11)22-18-14-6-7-26-16(14)13-5-4-10(8-15(13)23-18)17(24-20)25-21/h1-9H,20-21H2,(H,22,23)(H,24,25)
InChIKeyPDSSCKCQLVBIGG-UHFFFAOYSA-N
XLogP4.04
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide?
The IUPAC name of N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide (CID 143638444) is N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide.
What is the SMILES notation for N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide?
The canonical SMILES for N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide is N/N=C(\NN)c1ccc2c(c1)nc(Nc1cccc(Br)c1)c1ccsc12.
What is the InChIKey of N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide?
The InChIKey is PDSSCKCQLVBIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6S/c19-11-2-1-3-12(9-11)22-18-14-6-7-26-16(14)13-5-4-10(8-15(13)23-18)17(24-20)25-21/h1-9H,20-21H2,(H,22,23)(H,24,25).
What are the key properties of N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide?
N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide has a molecular weight of 427.33 g/mol, XLogP of 4.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide is sourced from PubChem (CID 143638444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).