1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea

C27H32FN3O2S2 — CID 11443680

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(Cc2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C27H32FN3O2S2/c1-27(2,3)22-13-10-20(11-14-22)18-29-26(34)30-25(16-19-8-6-5-7-9-19)21-12-15-24(23(28)17-21)31-35(4,32)33/h5-15,17,25,31H,16,18H2,1-4H3,(H2,29,30,34)
InChIKeyQZHYGUFQKPLWOR-UHFFFAOYSA-N
MW513.70 g/mol
LogP5.44
Rot. Bonds8

About 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea (PubChem CID 11443680) has the molecular formula C27H32FN3O2S2 and a molecular weight of 513.70 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea
PubChem CID11443680
Molecular FormulaC27H32FN3O2S2
Molecular Weight513.70 g/mol
Exact Mass513.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(Cc2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C27H32FN3O2S2/c1-27(2,3)22-13-10-20(11-14-22)18-29-26(34)30-25(16-19-8-6-5-7-9-19)21-12-15-24(23(28)17-21)31-35(4,32)33/h5-15,17,25,31H,16,18H2,1-4H3,(H2,29,30,34)
InChIKeyQZHYGUFQKPLWOR-UHFFFAOYSA-N
XLogP5.44
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.44
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-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea (CID 11443680) is 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NC(Cc2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea?
The InChIKey is QZHYGUFQKPLWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2S2/c1-27(2,3)22-13-10-20(11-14-22)18-29-26(34)30-25(16-19-8-6-5-7-9-19)21-12-15-24(23(28)17-21)31-35(4,32)33/h5-15,17,25,31H,16,18H2,1-4H3,(H2,29,30,34).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea has a molecular weight of 513.70 g/mol, XLogP of 5.44, 8 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-[1-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylethyl]thiourea is sourced from PubChem (CID 11443680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).