2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride

C14H21ClN4OS — CID 19772109

IUPAC2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1ccc(CCCC(=O)N2CCSC2)cc1
InChIInChI=1S/C14H20N4OS.ClH/c15-14(16)17-12-6-4-11(5-7-12)2-1-3-13(19)18-8-9-20-10-18;/h4-7H,1-3,8-10H2,(H4,15,16,17);1H
InChIKeyKCQDPWRARMYEKG-UHFFFAOYSA-N
MW328.87 g/mol
LogP1.87
Rot. Bonds5

About 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride

2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride (PubChem CID 19772109) has the molecular formula C14H21ClN4OS and a molecular weight of 328.87 g/mol. Its IUPAC name is 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride
PubChem CID19772109
Molecular FormulaC14H21ClN4OS
Molecular Weight328.87 g/mol
Exact Mass328.11
IUPAC Name2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1ccc(CCCC(=O)N2CCSC2)cc1
InChIInChI=1S/C14H20N4OS.ClH/c15-14(16)17-12-6-4-11(5-7-12)2-1-3-13(19)18-8-9-20-10-18;/h4-7H,1-3,8-10H2,(H4,15,16,17);1H
InChIKeyKCQDPWRARMYEKG-UHFFFAOYSA-N
XLogP1.87
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-(4-bromophenyl)-1-(1,3-thiazolidin-3-yl)butan-1-one
CID 19772140
4-(4-aminophenyl)-1-thiomorpholin-4-ylbutan-1-one
CID 19772115
3-pyridin-4-yl-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 123982868
5-(4-amino-2-chlorophenyl)-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 19772118
1-(1,3-thiazolidin-3-yl)heptan-1-one
CID 166888281
N'-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrrolidine-1-carboximidamide;hydrobromide
CID 19599231
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]guanidine
CID 59777044
1-(4-hydroxyiminopiperidin-1-yl)-4-phenylbutan-1-one
CID 43119536
2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
CID 90664982
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride (CID 19772109) is 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride is Cl.NC(N)=Nc1ccc(CCCC(=O)N2CCSC2)cc1.
What is the InChIKey of 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride?
The InChIKey is KCQDPWRARMYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS.ClH/c15-14(16)17-12-6-4-11(5-7-12)2-1-3-13(19)18-8-9-20-10-18;/h4-7H,1-3,8-10H2,(H4,15,16,17);1H.
What are the key properties of 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride?
2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride has a molecular weight of 328.87 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride is sourced from PubChem (CID 19772109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).