2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine

C16H18ClN3S2 — CID 46880337

IUPAC2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(S[11CH3])c2)c1
InChIInChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)/i2-1
InChIKeyJHVHEDNLONERHY-JVVVGQRLSA-N
MW350.93 g/mol
LogP4.87
Rot. Bonds4

About 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine

2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine (PubChem CID 46880337) has the molecular formula C16H18ClN3S2 and a molecular weight of 350.93 g/mol. Its IUPAC name is 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine
PubChem CID46880337
Molecular FormulaC16H18ClN3S2
Molecular Weight350.93 g/mol
Exact Mass350.07
IUPAC Name2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(S[11CH3])c2)c1
InChIInChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)/i2-1
InChIKeyJHVHEDNLONERHY-JVVVGQRLSA-N
XLogP4.87
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 54.87
H-Bond Donors ≤ 51
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

Cns 5161
CID 192711
Guanidine, N'-(2-chloro-5-(methylthio)phenyl)-N-methyl-N-(3-((R)-methylsulfinyl)phenyl)-
CID 9842186
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine
CID 10664397
Guanidine, N-[4-[(4-chlorophenyl)thio]phenyl]-N'-ethyl-
CID 11381211
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-iodophenyl)-1-methylguanidine
CID 11743499
Fluorfenidine (18F)
CID 16005087
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3-fluorophenyl)-1-methylguanidine
CID 10087585
2-(2-Chloro-5-methylsulfanylphenyl)-1-(3,5-dimethylphenyl)-1-methylguanidine
CID 10359504
2-[2-chloro-5-((18F)fluoromethylsulfanyl)phenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 16005061
2-[2-Chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262094
2-(2-Chloro-3-ethyl-5-methylsulfanylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45265290
2-(2-Chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
CID 45265608

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine?
The IUPAC name of 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine (CID 46880337) is 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine is CSc1ccc(Cl)c(/N=C(\N)N(C)c2cccc(S[11CH3])c2)c1.
What is the InChIKey of 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine?
The InChIKey is JHVHEDNLONERHY-JVVVGQRLSA-N. The full InChI is InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)/i2-1.
What are the key properties of 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine?
2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine has a molecular weight of 350.93 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylsulfanylphenyl)-1-methyl-1-(3-(111C)methylsulfanylphenyl)guanidine is sourced from PubChem (CID 46880337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).