1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine

C19H16F3N3S — CID 22120056

IUPAC1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine
SMILESCSc1ccc(C(F)(F)F)cc1N/C(N)=N/c1cccc2ccccc12
InChIInChI=1S/C19H16F3N3S/c1-26-17-10-9-13(19(20,21)22)11-16(17)25-18(23)24-15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H3,23,24,25)
InChIKeyTWKIVJTYWDDTQC-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.64
Rot. Bonds3

About 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine

1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine (PubChem CID 22120056) has the molecular formula C19H16F3N3S and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine.

Molecular Properties

Compound Name1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine
PubChem CID22120056
Molecular FormulaC19H16F3N3S
Molecular Weight375.42 g/mol
Exact Mass375.10
IUPAC Name1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine
SMILESCSc1ccc(C(F)(F)F)cc1N/C(N)=N/c1cccc2ccccc12
InChIInChI=1S/C19H16F3N3S/c1-26-17-10-9-13(19(20,21)22)11-16(17)25-18(23)24-15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H3,23,24,25)
InChIKeyTWKIVJTYWDDTQC-UHFFFAOYSA-N
XLogP5.64
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(5-ethyl-2-fluorophenyl)-2-naphthalen-1-ylguanidine;hydrochloride
CID 22121814
1-[3-(1-hydroxyethyl)phenyl]-2-naphthalen-1-ylguanidine
CID 18751970
1-methyl-2-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752006
2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine
CID 139844863
2-naphthalen-1-yl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751670
2-(4-methoxynaphthalen-1-yl)-1-naphthalen-1-ylguanidine
CID 142680141
2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 54570464
2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752103
1-naphthalen-1-yl-2-propan-2-ylguanidine
CID 55068402
1-(2-chloro-5-methanethioylphenyl)-2-naphthalen-1-ylguanidine;hydrochloride
CID 22121785
1-(2-fluoro-5-methylphenyl)-2-(4-fluoronaphthalen-1-yl)guanidine
CID 154084915
2-(1,2-dihydroacenaphthylen-5-yl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 18752118

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine?
The IUPAC name of 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine (CID 22120056) is 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine.
What is the SMILES notation for 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine?
The canonical SMILES for 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine is CSc1ccc(C(F)(F)F)cc1N/C(N)=N/c1cccc2ccccc12.
What is the InChIKey of 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine?
The InChIKey is TWKIVJTYWDDTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3S/c1-26-17-10-9-13(19(20,21)22)11-16(17)25-18(23)24-15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H3,23,24,25).
What are the key properties of 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine?
1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine has a molecular weight of 375.42 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine is sourced from PubChem (CID 22120056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).