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

C22H30FN3O2S2 — CID 11247955

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C22H30FN3O2S2/c1-21(2,3)16-9-7-15(8-10-16)14-24-20(29)25-22(4,5)17-11-12-19(18(23)13-17)26-30(6,27)28/h7-13,26H,14H2,1-6H3,(H2,24,25,29)
InChIKeyOEGSVMKQKOMMCK-UHFFFAOYSA-N
MW451.63 g/mol
LogP4.39
Rot. Bonds6

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

1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea (PubChem CID 11247955) has the molecular formula C22H30FN3O2S2 and a molecular weight of 451.63 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea
PubChem CID11247955
Molecular FormulaC22H30FN3O2S2
Molecular Weight451.63 g/mol
Exact Mass451.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C22H30FN3O2S2/c1-21(2,3)16-9-7-15(8-10-16)14-24-20(29)25-22(4,5)17-11-12-19(18(23)13-17)26-30(6,27)28/h7-13,26H,14H2,1-6H3,(H2,24,25,29)
InChIKeyOEGSVMKQKOMMCK-UHFFFAOYSA-N
XLogP4.39
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-(4-(1-(3-(4-tert-butylbenzyl)thioureido)ethyl)phenyl)methanesulfonamide
CID 10093552
Kjm429
CID 10135969
Jyl-1421
CID 10295883
3-[(4-Tert-butylphenyl)methyl]-1-[1-(4-methanesulfonamidophenyl)ethyl]thiourea
CID 11166045
1-[(4-Tert-butylphenyl)methyl]-3-[1-(4-methanesulfonamidophenyl)cyclopropyl]thiourea
CID 11166340
3-[(4-Tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-methanesulfonamidophenyl)propyl]thiourea
CID 11305503
3-[(4-Tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-methanesulfonamidophenyl)ethyl]thiourea
CID 11430541
3-[(4-Tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-methanesulfonamidophenyl)-2-phenylethyl]thiourea
CID 11443680
3-[(4-Tert-butylphenyl)methyl]-1-[(3-fluoro-4-methanesulfonamidophenyl)(phenyl)methyl]thiourea
CID 11488914
3-[(4-Tert-butylphenyl)methyl]-1-[1-(3-fluoro-4-methanesulfonamidophenyl)-2-methylpropyl]thiourea
CID 11751650
3-[(4-tert-butylphenyl)methyl]-1-[(1R)-1-(3-fluoro-4-methanesulfonamidophenyl)ethyl]thiourea
CID 24768195
2-[(4-Tert-butylphenyl)methyl]-3-({[(3-fluoro-4-methanesulfonamidophenyl)methyl]carbamothioyl}amino)propyl 2,2-dimethylpropanoate
CID 24768191

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea (CID 11247955) is 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea is CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea?
The InChIKey is OEGSVMKQKOMMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S2/c1-21(2,3)16-9-7-15(8-10-16)14-24-20(29)25-22(4,5)17-11-12-19(18(23)13-17)26-30(6,27)28/h7-13,26H,14H2,1-6H3,(H2,24,25,29).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea has a molecular weight of 451.63 g/mol, XLogP of 4.39, 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-[2-[3-fluoro-4-(methanesulfonamido)phenyl]propan-2-yl]thiourea is sourced from PubChem (CID 11247955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).