1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine

C18H20FN5O2S2 — CID 134480270

IUPAC1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)S(=O)(=O)CCc1sc(-c2cccc(-c3ccn[nH]3)c2)cc1F
InChIInChI=1S/C18H20FN5O2S2/c1-21-18(20)24(2)28(25,26)9-7-16-14(19)11-17(27-16)13-5-3-4-12(10-13)15-6-8-22-23-15/h3-6,8,10-11H,7,9H2,1-2H3,(H2,20,21)(H,22,23)
InChIKeyRYJXUUKWFHSGGF-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.69
Rot. Bonds6

About 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine

1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine (PubChem CID 134480270) has the molecular formula C18H20FN5O2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine
PubChem CID134480270
Molecular FormulaC18H20FN5O2S2
Molecular Weight421.52 g/mol
Exact Mass421.10
IUPAC Name1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine
SMILESC/N=C(\N)N(C)S(=O)(=O)CCc1sc(-c2cccc(-c3ccn[nH]3)c2)cc1F
InChIInChI=1S/C18H20FN5O2S2/c1-21-18(20)24(2)28(25,26)9-7-16-14(19)11-17(27-16)13-5-3-4-12(10-13)15-6-8-22-23-15/h3-6,8,10-11H,7,9H2,1-2H3,(H2,20,21)(H,22,23)
InChIKeyRYJXUUKWFHSGGF-UHFFFAOYSA-N
XLogP2.69
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine (CID 134480270) is 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine is C/N=C(\N)N(C)S(=O)(=O)CCc1sc(-c2cccc(-c3ccn[nH]3)c2)cc1F.
What is the InChIKey of 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine?
The InChIKey is RYJXUUKWFHSGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S2/c1-21-18(20)24(2)28(25,26)9-7-16-14(19)11-17(27-16)13-5-3-4-12(10-13)15-6-8-22-23-15/h3-6,8,10-11H,7,9H2,1-2H3,(H2,20,21)(H,22,23).
What are the key properties of 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine?
1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine has a molecular weight of 421.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine is sourced from PubChem (CID 134480270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).