2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride

C13H15Cl3N6S — CID 135581620

IUPAC2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride
SMILESCc1[nH]nc2c1/C(=N\N=C(N)N)CC(c1cc(Cl)sc1Cl)C2.Cl
InChIInChI=1S/C13H14Cl2N6S.ClH/c1-5-11-8(19-18-5)2-6(3-9(11)20-21-13(16)17)7-4-10(14)22-12(7)15;/h4,6H,2-3H2,1H3,(H,18,19)(H4,16,17,21);1H/b20-9-;
InChIKeyQIIDLVVFKNHUDF-REMKHYEUSA-N
MW393.73 g/mol
LogP3.22
Rot. Bonds2

About 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride

2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride (PubChem CID 135581620) has the molecular formula C13H15Cl3N6S and a molecular weight of 393.73 g/mol. Its IUPAC name is 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride
PubChem CID135581620
Molecular FormulaC13H15Cl3N6S
Molecular Weight393.73 g/mol
Exact Mass392.01
IUPAC Name2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride
SMILESCc1[nH]nc2c1/C(=N\N=C(N)N)CC(c1cc(Cl)sc1Cl)C2.Cl
InChIInChI=1S/C13H14Cl2N6S.ClH/c1-5-11-8(19-18-5)2-6(3-9(11)20-21-13(16)17)7-4-10(14)22-12(7)15;/h4,6H,2-3H2,1H3,(H,18,19)(H4,16,17,21);1H/b20-9-;
InChIKeyQIIDLVVFKNHUDF-REMKHYEUSA-N
XLogP3.22
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.73
LogP ≤ 53.22
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride?
The IUPAC name of 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride (CID 135581620) is 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride?
The canonical SMILES for 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride is Cc1[nH]nc2c1/C(=N\N=C(N)N)CC(c1cc(Cl)sc1Cl)C2.Cl.
What is the InChIKey of 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride?
The InChIKey is QIIDLVVFKNHUDF-REMKHYEUSA-N. The full InChI is InChI=1S/C13H14Cl2N6S.ClH/c1-5-11-8(19-18-5)2-6(3-9(11)20-21-13(16)17)7-4-10(14)22-12(7)15;/h4,6H,2-3H2,1H3,(H,18,19)(H4,16,17,21);1H/b20-9-;.
What are the key properties of 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride?
2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride has a molecular weight of 393.73 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[6-(2,5-dichlorothiophen-3-yl)-3-methyl-2,5,6,7-tetrahydroindazol-4-ylidene]amino]guanidine;hydrochloride is sourced from PubChem (CID 135581620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).