1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea

C20H20FN3O2S2 — CID 11683150

IUPAC1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)NCc2cccc3ccccc23)cc1F
InChIInChI=1S/C20H20FN3O2S2/c1-28(25,26)24-19-10-9-14(11-18(19)21)12-22-20(27)23-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-11,24H,12-13H2,1H3,(H2,22,23,27)
InChIKeySZGMJYDZLQPUBU-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.51
Rot. Bonds6

About 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea

1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea (PubChem CID 11683150) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
PubChem CID11683150
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea
SMILESCS(=O)(=O)Nc1ccc(CNC(=S)NCc2cccc3ccccc23)cc1F
InChIInChI=1S/C20H20FN3O2S2/c1-28(25,26)24-19-10-9-14(11-18(19)21)12-22-20(27)23-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-11,24H,12-13H2,1H3,(H2,22,23,27)
InChIKeySZGMJYDZLQPUBU-UHFFFAOYSA-N
XLogP3.51
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea?
The IUPAC name of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea (CID 11683150) is 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea.
What is the SMILES notation for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea?
The canonical SMILES for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea is CS(=O)(=O)Nc1ccc(CNC(=S)NCc2cccc3ccccc23)cc1F.
What is the InChIKey of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea?
The InChIKey is SZGMJYDZLQPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-28(25,26)24-19-10-9-14(11-18(19)21)12-22-20(27)23-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-11,24H,12-13H2,1H3,(H2,22,23,27).
What are the key properties of 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea?
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea has a molecular weight of 417.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(naphthalen-1-ylmethyl)thiourea is sourced from PubChem (CID 11683150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).