2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine

C16H18ClN3S2 — CID 54302430

IUPAC2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N/C(N)=N/c2ccccc2SCCCl)c1
InChIInChI=1S/C16H18ClN3S2/c1-21-13-6-4-5-12(11-13)19-16(18)20-14-7-2-3-8-15(14)22-10-9-17/h2-8,11H,9-10H2,1H3,(H3,18,19,20)
InChIKeySFELLVSOEAINHH-UHFFFAOYSA-N
MW351.93 g/mol
LogP4.80
Rot. Bonds6

About 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine

2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 54302430) has the molecular formula C16H18ClN3S2 and a molecular weight of 351.93 g/mol. Its IUPAC name is 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
PubChem CID54302430
Molecular FormulaC16H18ClN3S2
Molecular Weight351.93 g/mol
Exact Mass351.06
IUPAC Name2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N/C(N)=N/c2ccccc2SCCCl)c1
InChIInChI=1S/C16H18ClN3S2/c1-21-13-6-4-5-12(11-13)19-16(18)20-14-7-2-3-8-15(14)22-10-9-17/h2-8,11H,9-10H2,1H3,(H3,18,19,20)
InChIKeySFELLVSOEAINHH-UHFFFAOYSA-N
XLogP4.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.93
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromoethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
CID 54051754
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine
CID 174349130
2-cyclopropyl-1-(3-methylsulfanylphenyl)guanidine
CID 62379412
1-[3-(1-hydroxyethyl)phenyl]-2-naphthalen-1-ylguanidine
CID 18751970
2-chloro-N-[(3-methylsulfanylphenyl)carbamoyl]acetamide
CID 43145996
2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752103
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-amino-2-ethyl-3-(3-methylsulfanylphenyl)guanidine
CID 116511461
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
2-(carbamoylamino)-N-(3-methylsulfanylphenyl)propanamide
CID 74646045
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine (CID 54302430) is 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N/C(N)=N/c2ccccc2SCCCl)c1.
What is the InChIKey of 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is SFELLVSOEAINHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S2/c1-21-13-6-4-5-12(11-13)19-16(18)20-14-7-2-3-8-15(14)22-10-9-17/h2-8,11H,9-10H2,1H3,(H3,18,19,20).
What are the key properties of 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 351.93 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 54302430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).