methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate

C25H35N3O4S2 — CID 3763308

IUPACmethyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=S)Nc1ccc(C(C)(C)C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H35N3O4S2/c1-18-9-15-21(16-10-18)34(30,31)28-22(23(29)32-5)8-6-7-17-26-24(33)27-20-13-11-19(12-14-20)25(2,3)4/h9-16,22,28H,6-8,17H2,1-5H3,(H2,26,27,33)
InChIKeyQYJGYPUJBXJSCC-UHFFFAOYSA-N
MW505.71 g/mol
LogP4.27
Rot. Bonds10

About methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate

methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3763308) has the molecular formula C25H35N3O4S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3763308
Molecular FormulaC25H35N3O4S2
Molecular Weight505.71 g/mol
Exact Mass505.21
IUPAC Namemethyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=S)Nc1ccc(C(C)(C)C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H35N3O4S2/c1-18-9-15-21(16-10-18)34(30,31)28-22(23(29)32-5)8-6-7-17-26-24(33)27-20-13-11-19(12-14-20)25(2,3)4/h9-16,22,28H,6-8,17H2,1-5H3,(H2,26,27,33)
InChIKeyQYJGYPUJBXJSCC-UHFFFAOYSA-N
XLogP4.27
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
methyl 6-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 5155237
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
methyl 2-[(4-methylphenyl)sulfonylamino]-6-[(2,4,5-trichlorophenyl)carbamoylamino]hexanoate
CID 3823342
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
methyl 6-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3860619
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3763308) is methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate is COC(=O)C(CCCCNC(=S)Nc1ccc(C(C)(C)C)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is QYJGYPUJBXJSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S2/c1-18-9-15-21(16-10-18)34(30,31)28-22(23(29)32-5)8-6-7-17-26-24(33)27-20-13-11-19(12-14-20)25(2,3)4/h9-16,22,28H,6-8,17H2,1-5H3,(H2,26,27,33).
What are the key properties of methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate?
methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 505.71 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-tert-butylphenyl)carbamothioylamino]-2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3763308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).