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

C21H28FN3O2S2 — CID 24768195

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea
SMILESC[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H28FN3O2S2/c1-14(16-8-11-19(18(22)12-16)25-29(5,26)27)24-20(28)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,25H,13H2,1-5H3,(H2,23,24,28)/t14-/m1/s1
InChIKeyDEJBDWNJCXYNAW-CQSZACIVSA-N
MW437.61 g/mol
LogP4.22
Rot. Bonds6

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

1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea (PubChem CID 24768195) has the molecular formula C21H28FN3O2S2 and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea
PubChem CID24768195
Molecular FormulaC21H28FN3O2S2
Molecular Weight437.61 g/mol
Exact Mass437.16
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea
SMILESC[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H28FN3O2S2/c1-14(16-8-11-19(18(22)12-16)25-29(5,26)27)24-20(28)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,25H,13H2,1-5H3,(H2,23,24,28)/t14-/m1/s1
InChIKeyDEJBDWNJCXYNAW-CQSZACIVSA-N
XLogP4.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.22
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-[2-(3-fluoro-4-methanesulfonamidophenyl)propan-2-yl]thiourea
CID 11247955
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
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-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea (CID 24768195) is 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea is C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea?
The InChIKey is DEJBDWNJCXYNAW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28FN3O2S2/c1-14(16-8-11-19(18(22)12-16)25-29(5,26)27)24-20(28)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,25H,13H2,1-5H3,(H2,23,24,28)/t14-/m1/s1.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea has a molecular weight of 437.61 g/mol, XLogP of 4.22, 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-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]thiourea is sourced from PubChem (CID 24768195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).