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

C26H30FN3O2S2 — CID 11488914

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C26H30FN3O2S2/c1-26(2,3)21-13-10-18(11-14-21)17-28-25(33)29-24(19-8-6-5-7-9-19)20-12-15-23(22(27)16-20)30-34(4,31)32/h5-16,24,30H,17H2,1-4H3,(H2,28,29,33)
InChIKeyYRXUZPVHEODWGY-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.25
Rot. Bonds7

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

1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea (PubChem CID 11488914) has the molecular formula C26H30FN3O2S2 and a molecular weight of 499.68 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea
PubChem CID11488914
Molecular FormulaC26H30FN3O2S2
Molecular Weight499.68 g/mol
Exact Mass499.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C26H30FN3O2S2/c1-26(2,3)21-13-10-18(11-14-21)17-28-25(33)29-24(19-8-6-5-7-9-19)20-12-15-23(22(27)16-20)30-34(4,31)32/h5-16,24,30H,17H2,1-4H3,(H2,28,29,33)
InChIKeyYRXUZPVHEODWGY-UHFFFAOYSA-N
XLogP5.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.25
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]-phenylmethyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea (CID 11488914) is 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NC(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea?
The InChIKey is YRXUZPVHEODWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S2/c1-26(2,3)21-13-10-18(11-14-21)17-28-25(33)29-24(19-8-6-5-7-9-19)20-12-15-23(22(27)16-20)30-34(4,31)32/h5-16,24,30H,17H2,1-4H3,(H2,28,29,33).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]-phenylmethyl]thiourea has a molecular weight of 499.68 g/mol, XLogP of 5.25, 7 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]-phenylmethyl]thiourea is sourced from PubChem (CID 11488914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).