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

C12H16ClN5S — CID 45263050

IUPAC1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESC/N=C(\NC)Nc1nnc(-c2ccccc2C)s1.Cl
InChIInChI=1S/C12H15N5S.ClH/c1-8-6-4-5-7-9(8)10-16-17-12(18-10)15-11(13-2)14-3;/h4-7H,1-3H3,(H2,13,14,15,17);1H
InChIKeyZHRRWZASVDZOFR-UHFFFAOYSA-N
MW297.82 g/mol
LogP2.55
Rot. Bonds2

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

1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (PubChem CID 45263050) has the molecular formula C12H16ClN5S and a molecular weight of 297.82 g/mol. Its IUPAC name is 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
PubChem CID45263050
Molecular FormulaC12H16ClN5S
Molecular Weight297.82 g/mol
Exact Mass297.08
IUPAC Name1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESC/N=C(\NC)Nc1nnc(-c2ccccc2C)s1.Cl
InChIInChI=1S/C12H15N5S.ClH/c1-8-6-4-5-7-9(8)10-16-17-12(18-10)15-11(13-2)14-3;/h4-7H,1-3H3,(H2,13,14,15,17);1H
InChIKeyZHRRWZASVDZOFR-UHFFFAOYSA-N
XLogP2.55
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.82
LogP ≤ 52.55
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 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (CID 45263050) is 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is C/N=C(\NC)Nc1nnc(-c2ccccc2C)s1.Cl.
What is the InChIKey of 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The InChIKey is ZHRRWZASVDZOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S.ClH/c1-8-6-4-5-7-9(8)10-16-17-12(18-10)15-11(13-2)14-3;/h4-7H,1-3H3,(H2,13,14,15,17);1H.
What are the key properties of 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride has a molecular weight of 297.82 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 45263050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).