2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine

C16H17ClFN3S2 — CID 141164778

IUPAC2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/c2cccc(SC(F)Cl)c2)c1
InChIInChI=1S/C16H17ClFN3S2/c1-21(12-6-4-7-13(10-12)22-2)16(19)20-11-5-3-8-14(9-11)23-15(17)18/h3-10,15H,1-2H3,(H2,19,20)
InChIKeyQNTMLJFCXCIVQO-UHFFFAOYSA-N
MW369.92 g/mol
LogP5.08
Rot. Bonds5

About 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine

2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 141164778) has the molecular formula C16H17ClFN3S2 and a molecular weight of 369.92 g/mol. Its IUPAC name is 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
PubChem CID141164778
Molecular FormulaC16H17ClFN3S2
Molecular Weight369.92 g/mol
Exact Mass369.05
IUPAC Name2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/c2cccc(SC(F)Cl)c2)c1
InChIInChI=1S/C16H17ClFN3S2/c1-21(12-6-4-7-13(10-12)22-2)16(19)20-11-5-3-8-14(9-11)23-15(17)18/h3-10,15H,1-2H3,(H2,19,20)
InChIKeyQNTMLJFCXCIVQO-UHFFFAOYSA-N
XLogP5.08
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
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

1-(2-bromoethyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
CID 174366309
2-(2-bromoethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 174348468
1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
CID 18751849
2-(2-chloro-5-methylsulfinylphenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine;hydrochloride
CID 45265608
2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
CID 174348466
1-(diaminomethylidene)-2-(3-methylsulfanylphenyl)guanidine
CID 6342932
N-[amino-(N-methyl-3-methylsulfanylanilino)methylidene]thiophene-2-carboxamide
CID 22149275
2-[2-chloro-3,5-bis(methylsulfanyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262094
1-(4-fluorophenyl)-1-methyl-2-phenylguanidine
CID 62362300
(2S)-2-amino-N,3,3-trimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 127265552
1-(3-chlorophenyl)-2-hydroxy-1-methylguanidine
CID 88840581
2-(2-chloro-3-methylsulfanylphenyl)-1-methyl-1-(3-methylsulfinylphenyl)guanidine
CID 23501353

Frequently Asked Questions

What is the IUPAC name of 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine (CID 141164778) is 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N(C)/C(N)=N/c2cccc(SC(F)Cl)c2)c1.
What is the InChIKey of 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is QNTMLJFCXCIVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3S2/c1-21(12-6-4-7-13(10-12)22-2)16(19)20-11-5-3-8-14(9-11)23-15(17)18/h3-10,15H,1-2H3,(H2,19,20).
What are the key properties of 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 369.92 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[chloro(fluoro)methyl]sulfanylphenyl]-1-methyl-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 141164778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).