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

C18H20ClN5S — CID 45263056

IUPAC1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/CCc2ccccc2)s1.Cl
InChIInChI=1S/C18H19N5S.ClH/c1-13-7-5-6-10-15(13)16-22-23-18(24-16)21-17(19)20-12-11-14-8-3-2-4-9-14;/h2-10H,11-12H2,1H3,(H3,19,20,21,23);1H
InChIKeyPSIZBYMSHLOWNO-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.90
Rot. Bonds5

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

1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride (PubChem CID 45263056) has the molecular formula C18H20ClN5S and a molecular weight of 373.91 g/mol. Its IUPAC name is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride
PubChem CID45263056
Molecular FormulaC18H20ClN5S
Molecular Weight373.91 g/mol
Exact Mass373.11
IUPAC Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/CCc2ccccc2)s1.Cl
InChIInChI=1S/C18H19N5S.ClH/c1-13-7-5-6-10-15(13)16-22-23-18(24-16)21-17(19)20-12-11-14-8-3-2-4-9-14;/h2-10H,11-12H2,1H3,(H3,19,20,21,23);1H
InChIKeyPSIZBYMSHLOWNO-UHFFFAOYSA-N
XLogP3.90
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.90
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

2-(2-ethoxyethyl)-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140427
2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
CID 45263045
1-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)-2-(2-phenylethyl)guanidine
CID 3013275
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 18524386
N-ethyl-5-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 25220460
1-(5-bromo-4,6-dimethylpyrimidin-2-yl)-2-(2-phenylethyl)guanidine
CID 3013274
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7090631
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140409
2-(4-methoxyphenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 5082553

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride?
The IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride (CID 45263056) is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride?
The canonical SMILES for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride is Cc1ccccc1-c1nnc(N/C(N)=N/CCc2ccccc2)s1.Cl.
What is the InChIKey of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride?
The InChIKey is PSIZBYMSHLOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S.ClH/c1-13-7-5-6-10-15(13)16-22-23-18(24-16)21-17(19)20-12-11-14-8-3-2-4-9-14;/h2-10H,11-12H2,1H3,(H3,19,20,21,23);1H.
What are the key properties of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride?
1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride has a molecular weight of 373.91 g/mol, XLogP of 3.90, 5 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-(2-phenylethyl)guanidine;hydrochloride is sourced from PubChem (CID 45263056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).