2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride

C11H14ClN5S — CID 45263065

IUPAC2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCc1ccc(-c2nnc(N=C(N)N)s2)cc1C.Cl
InChIInChI=1S/C11H13N5S.ClH/c1-6-3-4-8(5-7(6)2)9-15-16-11(17-9)14-10(12)13;/h3-5H,1-2H3,(H4,12,13,14,16);1H
InChIKeyQMTJQSNSTSOMKK-UHFFFAOYSA-N
MW283.79 g/mol
LogP2.15
Rot. Bonds2

About 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride

2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (PubChem CID 45263065) has the molecular formula C11H14ClN5S and a molecular weight of 283.79 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
PubChem CID45263065
Molecular FormulaC11H14ClN5S
Molecular Weight283.79 g/mol
Exact Mass283.07
IUPAC Name2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCc1ccc(-c2nnc(N=C(N)N)s2)cc1C.Cl
InChIInChI=1S/C11H13N5S.ClH/c1-6-3-4-8(5-7(6)2)9-15-16-11(17-9)14-10(12)13;/h3-5H,1-2H3,(H4,12,13,14,16);1H
InChIKeyQMTJQSNSTSOMKK-UHFFFAOYSA-N
XLogP2.15
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.79
LogP ≤ 52.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (CID 45263065) is 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is Cc1ccc(-c2nnc(N=C(N)N)s2)cc1C.Cl.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The InChIKey is QMTJQSNSTSOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S.ClH/c1-6-3-4-8(5-7(6)2)9-15-16-11(17-9)14-10(12)13;/h3-5H,1-2H3,(H4,12,13,14,16);1H.
What are the key properties of 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride has a molecular weight of 283.79 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 45263065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).