2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride

C13H15Br2ClN6OS — CID 158342860

IUPAC2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride
SMILESCc1[nH]nc2c1C(=NN=C(N)NO)CC(c1cc(Br)sc1Br)C2.Cl
InChIInChI=1S/C13H14Br2N6OS.ClH/c1-5-11-8(18-17-5)2-6(7-4-10(14)23-12(7)15)3-9(11)19-20-13(16)21-22;/h4,6,22H,2-3H2,1H3,(H,17,18)(H3,16,20,21);1H
InChIKeyGRJGCGBARKUTHC-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.45
Rot. Bonds2

About 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride

2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride (PubChem CID 158342860) has the molecular formula C13H15Br2ClN6OS and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride.

Molecular Properties

Compound Name2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride
PubChem CID158342860
Molecular FormulaC13H15Br2ClN6OS
Molecular Weight498.63 g/mol
Exact Mass495.91
IUPAC Name2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride
SMILESCc1[nH]nc2c1C(=NN=C(N)NO)CC(c1cc(Br)sc1Br)C2.Cl
InChIInChI=1S/C13H14Br2N6OS.ClH/c1-5-11-8(18-17-5)2-6(7-4-10(14)23-12(7)15)3-9(11)19-20-13(16)21-22;/h4,6,22H,2-3H2,1H3,(H,17,18)(H3,16,20,21);1H
InChIKeyGRJGCGBARKUTHC-UHFFFAOYSA-N
XLogP3.45
TPSA111.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine
CID 135574487
2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride
CID 135581620
2-[[7-(2,5-dibromothiophen-3-yl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine
CID 57122097
2-[(Z)-[6-(2-hydroxyphenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride
CID 135581655
2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine
CID 173270499
1-[(Z)-[6-(2-chlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-2-methylguanidine;hydrochloride
CID 135581645
2-[[7-(2,3-dichlorophenyl)-4-methyl-7,8-dihydro-6H-quinolin-5-ylidene]amino]-1-hydroxyguanidine
CID 57142491
(NZ)-N-(3-methyl-6-phenyl-2,5,6,7-tetrahydroindazol-4-ylidene)hydroxylamine
CID 135923483
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-(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-[(Z)-[4-methyl-7-(1,3-thiazol-2-yl)-7,8-dihydro-6H-quinolin-5-ylidene]amino]guanidine;hydrochloride
CID 18317491

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride?
The IUPAC name of 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride (CID 158342860) is 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride.
What is the SMILES notation for 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride?
The canonical SMILES for 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride is Cc1[nH]nc2c1C(=NN=C(N)NO)CC(c1cc(Br)sc1Br)C2.Cl.
What is the InChIKey of 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride?
The InChIKey is GRJGCGBARKUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N6OS.ClH/c1-5-11-8(18-17-5)2-6(7-4-10(14)23-12(7)15)3-9(11)19-20-13(16)21-22;/h4,6,22H,2-3H2,1H3,(H,17,18)(H3,16,20,21);1H.
What are the key properties of 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride?
2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride has a molecular weight of 498.63 g/mol, XLogP of 3.45, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine;hydrochloride is sourced from PubChem (CID 158342860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).