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

C13H18ClN5S — CID 45263049

IUPAC1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride
SMILESCCC/N=C(\N)Nc1nnc(-c2ccccc2C)s1.Cl
InChIInChI=1S/C13H17N5S.ClH/c1-3-8-15-12(14)16-13-18-17-11(19-13)10-7-5-4-6-9(10)2;/h4-7H,3,8H2,1-2H3,(H3,14,15,16,18);1H
InChIKeyFLLNECNJKSPYDB-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.07
Rot. Bonds4

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

1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride (PubChem CID 45263049) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride
PubChem CID45263049
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride
SMILESCCC/N=C(\N)Nc1nnc(-c2ccccc2C)s1.Cl
InChIInChI=1S/C13H17N5S.ClH/c1-3-8-15-12(14)16-13-18-17-11(19-13)10-7-5-4-6-9(10)2;/h4-7H,3,8H2,1-2H3,(H3,14,15,16,18);1H
InChIKeyFLLNECNJKSPYDB-UHFFFAOYSA-N
XLogP3.07
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.07
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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Related Compounds

5-(4-Pentylphenyl)-1,3,4-thiadiazol-2-amine
CID 3093785
1,3,4-Thiadiazol-2(3H)-one, 5-(2-methylphenyl)-, hydrazone, monohydrochloride
CID 3050131
1,3,4-Thiadiazole, 2-amino-5-(o-tolyl)-, hydrochloride
CID 11971460
5-(3,4-Dimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 744074
N-methyl-5-phenyl-1,3,4-thiadiazol-2-amine
CID 862405
5-(2-Methylphenyl)-1,3,4-thiadiazol-2-amine
CID 590958
1,3-Propanediamine, N,N-dimethyl-N'-(5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl)-, dihydrochloride
CID 3080435
[5-(2-Methylphenyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 3050132
1-Methyl-2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 13684066
2-(2-tert-Butylphenyl)-5-hydrazinyl-1,3,4-thiadiazole
CID 14091201
2-[5-[2-(Trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
CID 14140338
2-Methyl-1-[5-[2-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine
CID 14278792

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride?
The IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride (CID 45263049) is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride.
What is the SMILES notation for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride?
The canonical SMILES for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride is CCC/N=C(\N)Nc1nnc(-c2ccccc2C)s1.Cl.
What is the InChIKey of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride?
The InChIKey is FLLNECNJKSPYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S.ClH/c1-3-8-15-12(14)16-13-18-17-11(19-13)10-7-5-4-6-9(10)2;/h4-7H,3,8H2,1-2H3,(H3,14,15,16,18);1H.
What are the key properties of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride?
1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride has a molecular weight of 311.84 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylguanidine;hydrochloride is sourced from PubChem (CID 45263049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).