5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid

C22H29N3O4S2 — CID 11190458

IUPAC5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid
SMILESCC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C22H29N3O4S2/c1-14(16-8-11-19(25-31(5,28)29)18(12-16)20(26)27)24-21(30)23-13-15-6-9-17(10-7-15)22(2,3)4/h6-12,14,25H,13H2,1-5H3,(H,26,27)(H2,23,24,30)
InChIKeyZLBRATHXHCTZDO-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.78
Rot. Bonds7

About 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid

5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid (PubChem CID 11190458) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid.

Molecular Properties

Compound Name5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid
PubChem CID11190458
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid
SMILESCC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C22H29N3O4S2/c1-14(16-8-11-19(25-31(5,28)29)18(12-16)20(26)27)24-21(30)23-13-15-6-9-17(10-7-15)22(2,3)4/h6-12,14,25H,13H2,1-5H3,(H,26,27)(H2,23,24,30)
InChIKeyZLBRATHXHCTZDO-UHFFFAOYSA-N
XLogP3.78
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-[4-(methanesulfonamido)-3-methoxyphenyl]propanamide
CID 11384576
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916668
1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea
CID 11852482
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 19649491
1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
N-[(4-tert-butylphenyl)methyl]-1-[3-fluoro-4-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 57401678
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid?
The IUPAC name of 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid (CID 11190458) is 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid.
What is the SMILES notation for 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid?
The canonical SMILES for 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid is CC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C(=O)O)c1.
What is the InChIKey of 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid?
The InChIKey is ZLBRATHXHCTZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-14(16-8-11-19(25-31(5,28)29)18(12-16)20(26)27)24-21(30)23-13-15-6-9-17(10-7-15)22(2,3)4/h6-12,14,25H,13H2,1-5H3,(H,26,27)(H2,23,24,30).
What are the key properties of 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid?
5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid has a molecular weight of 463.63 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]-2-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 11190458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).