1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea

C20H26FN3O2S2 — CID 10295883

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
InChIKeyDUHBVFMCIJLUJX-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.66
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea (PubChem CID 10295883) has the molecular formula C20H26FN3O2S2 and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea
PubChem CID10295883
Molecular FormulaC20H26FN3O2S2
Molecular Weight423.58 g/mol
Exact Mass423.15
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
InChIKeyDUHBVFMCIJLUJX-UHFFFAOYSA-N
XLogP3.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.66
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-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea (CID 10295883) is 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea?
The InChIKey is DUHBVFMCIJLUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea has a molecular weight of 423.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea is sourced from PubChem (CID 10295883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).