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

C14H18ClN5S — CID 45263045

IUPAC2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/C2CCC2)s1.Cl
InChIInChI=1S/C14H17N5S.ClH/c1-9-5-2-3-8-11(9)12-18-19-14(20-12)17-13(15)16-10-6-4-7-10;/h2-3,5,8,10H,4,6-7H2,1H3,(H3,15,16,17,19);1H
InChIKeyABSRMCIGNRXCOZ-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.21
Rot. Bonds3

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

2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (PubChem CID 45263045) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
PubChem CID45263045
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/C2CCC2)s1.Cl
InChIInChI=1S/C14H17N5S.ClH/c1-9-5-2-3-8-11(9)12-18-19-14(20-12)17-13(15)16-10-6-4-7-10;/h2-3,5,8,10H,4,6-7H2,1H3,(H3,15,16,17,19);1H
InChIKeyABSRMCIGNRXCOZ-UHFFFAOYSA-N
XLogP3.21
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.21
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

N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride
CID 45263056
2-(2-ethoxyethyl)-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140427
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
2-cyclohexyl-1-(2-methylphenyl)guanidine;guanidine
CID 67865852
N-ethyl-5-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 25220460
4-fluoro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3656618
(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7090631
1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140409
2-cyclohexyl-1-phenylguanidine
CID 10900077
5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 18524386
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 5170199

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (CID 45263045) is 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is Cc1ccccc1-c1nnc(N/C(N)=N/C2CCC2)s1.Cl.
What is the InChIKey of 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The InChIKey is ABSRMCIGNRXCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S.ClH/c1-9-5-2-3-8-11(9)12-18-19-14(20-12)17-13(15)16-10-6-4-7-10;/h2-3,5,8,10H,4,6-7H2,1H3,(H3,15,16,17,19);1H.
What are the key properties of 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride has a molecular weight of 323.85 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 45263045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).