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

C15H22ClN5S — CID 45263102

IUPAC1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCCCCN/C(=N\C)Nc1nnc(-c2ccccc2C)s1.Cl
InChIInChI=1S/C15H21N5S.ClH/c1-4-5-10-17-14(16-3)18-15-20-19-13(21-15)12-9-7-6-8-11(12)2;/h6-9H,4-5,10H2,1-3H3,(H2,16,17,18,20);1H
InChIKeyBBQQJCFECOBMSX-UHFFFAOYSA-N
MW339.90 g/mol
LogP3.72
Rot. Bonds5

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

1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (PubChem CID 45263102) has the molecular formula C15H22ClN5S and a molecular weight of 339.90 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
PubChem CID45263102
Molecular FormulaC15H22ClN5S
Molecular Weight339.90 g/mol
Exact Mass339.13
IUPAC Name1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCCCCN/C(=N\C)Nc1nnc(-c2ccccc2C)s1.Cl
InChIInChI=1S/C15H21N5S.ClH/c1-4-5-10-17-14(16-3)18-15-20-19-13(21-15)12-9-7-6-8-11(12)2;/h6-9H,4-5,10H2,1-3H3,(H2,16,17,18,20);1H
InChIKeyBBQQJCFECOBMSX-UHFFFAOYSA-N
XLogP3.72
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (CID 45263102) is 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is CCCCN/C(=N\C)Nc1nnc(-c2ccccc2C)s1.Cl.
What is the InChIKey of 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The InChIKey is BBQQJCFECOBMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S.ClH/c1-4-5-10-17-14(16-3)18-15-20-19-13(21-15)12-9-7-6-8-11(12)2;/h6-9H,4-5,10H2,1-3H3,(H2,16,17,18,20);1H.
What are the key properties of 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride has a molecular weight of 339.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 45263102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).