2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine

C13H11ClF3N3S2 — CID 174349130

IUPAC2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N/C(N)=N/c2cc(C(F)(F)F)sc2Cl)c1
InChIInChI=1S/C13H11ClF3N3S2/c1-21-8-4-2-3-7(5-8)19-12(18)20-9-6-10(13(15,16)17)22-11(9)14/h2-6H,1H3,(H3,18,19,20)
InChIKeyLGKVYELMRQXWJA-UHFFFAOYSA-N
MW365.83 g/mol
LogP5.20
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine

2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 174349130) has the molecular formula C13H11ClF3N3S2 and a molecular weight of 365.83 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine
PubChem CID174349130
Molecular FormulaC13H11ClF3N3S2
Molecular Weight365.83 g/mol
Exact Mass365.00
IUPAC Name2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N/C(N)=N/c2cc(C(F)(F)F)sc2Cl)c1
InChIInChI=1S/C13H11ClF3N3S2/c1-21-8-4-2-3-7(5-8)19-12(18)20-9-6-10(13(15,16)17)22-11(9)14/h2-6H,1H3,(H3,18,19,20)
InChIKeyLGKVYELMRQXWJA-UHFFFAOYSA-N
XLogP5.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.83
LogP ≤ 55.20
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'}

Analyze 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 174364241
2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752103
2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
CID 54302430
2-[2-(2-bromoethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
CID 54051754
2-cyclopropyl-1-(3-methylsulfanylphenyl)guanidine
CID 62379412
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine
CID 54391573
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
CID 18751640
1-(3-ethylphenyl)-2-(2,4,5-trifluorophenyl)guanidine
CID 139704563
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
1-amino-2-ethyl-3-(3-methylsulfanylphenyl)guanidine
CID 116511461

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine (CID 174349130) is 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N/C(N)=N/c2cc(C(F)(F)F)sc2Cl)c1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is LGKVYELMRQXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3S2/c1-21-8-4-2-3-7(5-8)19-12(18)20-9-6-10(13(15,16)17)22-11(9)14/h2-6H,1H3,(H3,18,19,20).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine?
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 365.83 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 174349130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).