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

C13H14Br2N6OS — CID 135574487

IUPAC2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine
SMILESCc1[nH]nc2c1/C(=N\N=C(/N)NO)CC(c1cc(Br)sc1Br)C2
InChIInChI=1S/C13H14Br2N6OS/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)/b19-9-
InChIKeyCFWRTHHEZYLMME-OCKHKDLRSA-N
MW462.17 g/mol
LogP3.03
Rot. Bonds2

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

2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine (PubChem CID 135574487) has the molecular formula C13H14Br2N6OS and a molecular weight of 462.17 g/mol. Its IUPAC name is 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine
PubChem CID135574487
Molecular FormulaC13H14Br2N6OS
Molecular Weight462.17 g/mol
Exact Mass459.93
IUPAC Name2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine
SMILESCc1[nH]nc2c1/C(=N\N=C(/N)NO)CC(c1cc(Br)sc1Br)C2
InChIInChI=1S/C13H14Br2N6OS/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)/b19-9-
InChIKeyCFWRTHHEZYLMME-OCKHKDLRSA-N
XLogP3.03
TPSA111.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.17
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine?
The IUPAC name of 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine (CID 135574487) is 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine?
The canonical SMILES for 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine is Cc1[nH]nc2c1/C(=N\N=C(/N)NO)CC(c1cc(Br)sc1Br)C2.
What is the InChIKey of 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine?
The InChIKey is CFWRTHHEZYLMME-OCKHKDLRSA-N. The full InChI is InChI=1S/C13H14Br2N6OS/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)/b19-9-.
What are the key properties of 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine?
2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine has a molecular weight of 462.17 g/mol, XLogP of 3.03, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[6-(2,5-dibromothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]-1-hydroxyguanidine is sourced from PubChem (CID 135574487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).