2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine

C15H15Br2N5S — CID 57122097

IUPAC2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
SMILESCc1ccnc2c1C(=NN=C(N)N)CC(c1cc(Br)sc1Br)C2
InChIInChI=1S/C15H15Br2N5S/c1-7-2-3-20-10-4-8(9-6-12(16)23-14(9)17)5-11(13(7)10)21-22-15(18)19/h2-3,6,8H,4-5H2,1H3,(H4,18,19,22)
InChIKeyGPENXDWOZYGUQI-UHFFFAOYSA-N
MW457.20 g/mol
LogP3.68
Rot. Bonds2

About 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine

2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine (PubChem CID 57122097) has the molecular formula C15H15Br2N5S and a molecular weight of 457.20 g/mol. Its IUPAC name is 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
PubChem CID57122097
Molecular FormulaC15H15Br2N5S
Molecular Weight457.20 g/mol
Exact Mass454.94
IUPAC Name2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
SMILESCc1ccnc2c1C(=NN=C(N)N)CC(c1cc(Br)sc1Br)C2
InChIInChI=1S/C15H15Br2N5S/c1-7-2-3-20-10-4-8(9-6-12(16)23-14(9)17)5-11(13(7)10)21-22-15(18)19/h2-3,6,8H,4-5H2,1H3,(H4,18,19,22)
InChIKeyGPENXDWOZYGUQI-UHFFFAOYSA-N
XLogP3.68
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.20
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[[7-(3-chloro-5-methylthiophen-2-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57184638
2-[(E)-[7-(2,5-dichlorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 10981304
2-[[7-(2-chloro-5-methylphenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57149116
2-[[7-(2-chloro-5-methylphenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70163380
2-[(Z)-[7-(5-chloro-3-methylthiophen-2-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 18317752
2-[[7-(2-fluorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70162401
2-[[7-(2,3-dichlorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57059464
2-[(Z)-[4-methyl-7-(1,3-thiazol-2-yl)-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 18317491
2-[[7-(5-fluoro-2-methoxyphenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 70162430
2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine
CID 135574487
2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride
CID 158342860
1-hydroxy-2-[(Z)-[4-methyl-7-(5-methylthiophen-2-yl)-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 173270708

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine?
The IUPAC name of 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine (CID 57122097) is 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine.
What is the SMILES notation for 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine?
The canonical SMILES for 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine is Cc1ccnc2c1C(=NN=C(N)N)CC(c1cc(Br)sc1Br)C2.
What is the InChIKey of 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine?
The InChIKey is GPENXDWOZYGUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N5S/c1-7-2-3-20-10-4-8(9-6-12(16)23-14(9)17)5-11(13(7)10)21-22-15(18)19/h2-3,6,8H,4-5H2,1H3,(H4,18,19,22).
What are the key properties of 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine?
2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine has a molecular weight of 457.20 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine is sourced from PubChem (CID 57122097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).