[5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate

C23H31N3O4S2 — CID 10116533

IUPAC[5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O4S2/c1-16(27)30-15-19-12-20(23(2,3)4)9-8-18(19)14-25-22(31)24-13-17-6-10-21(11-7-17)26-32(5,28)29/h6-12,26H,13-15H2,1-5H3,(H2,24,25,31)
InChIKeyKFHFJFSHOSPKIS-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.58
Rot. Bonds8

About [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate

[5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate (PubChem CID 10116533) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate
PubChem CID10116533
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name[5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O4S2/c1-16(27)30-15-19-12-20(23(2,3)4)9-8-18(19)14-25-22(31)24-13-17-6-10-21(11-7-17)26-32(5,28)29/h6-12,26H,13-15H2,1-5H3,(H2,24,25,31)
InChIKeyKFHFJFSHOSPKIS-UHFFFAOYSA-N
XLogP3.58
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10052935
CID 10052935
2-[(4-Tert-butylphenyl)methyl]-3-({[(3-fluoro-4-methanesulfonamidophenyl)methyl]carbamothioyl}amino)propyl 2,2-dimethylpropanoate
CID 24768191
[2-[(3,4-Dimethylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioyl-hydroxyamino]propyl] 2,2-dimethylpropanoate
CID 9850616
N-(2-(3,4-dimethylbenzyl)-3-(pivaloyloxy)propyl)-N'-(4-(methylsulfonylamino)benzyl)thiourea
CID 10186304
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-benzyl)-thioureido-N-hydroxy]-propyl ester
CID 10324873
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(3-fluoro-4-methanesulfonylamino-benzyl)-thioureido-N-hydroxy]-propyl ester
CID 10482768
Benzoic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-benzyl)-thioureido]-propyl ester
CID 10886038
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-ethanesulfonylamino-benzyl)-thioureido]-propyl ester
CID 10940438
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-{3-[4-(propane-2-sulfonylamino)-benzyl]-thioureido}-propyl ester
CID 10940573
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-methanesulfonylamino-3-methoxy-benzyl)-thioureido]-propyl ester
CID 11071692
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(3-methanesulfonylamino-benzyl)-thioureido]-propyl ester
CID 11081900
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-{3-[4-(propane-1-sulfonylamino)-benzyl]-thioureido}-propyl ester
CID 11082165

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate?
The IUPAC name of [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate (CID 10116533) is [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate.
What is the SMILES notation for [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate?
The canonical SMILES for [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate is CC(=O)OCc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate?
The InChIKey is KFHFJFSHOSPKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-16(27)30-15-19-12-20(23(2,3)4)9-8-18(19)14-25-22(31)24-13-17-6-10-21(11-7-17)26-32(5,28)29/h6-12,26H,13-15H2,1-5H3,(H2,24,25,31).
What are the key properties of [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate?
[5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate has a molecular weight of 477.65 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-[[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl acetate is sourced from PubChem (CID 10116533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).