aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate

C21H27N3O2S2 — CID 88873296

IUPACaminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate
SMILESCC(C)(C)c1ccc(CNC(=S)NCCc2ccc(C(=O)OSN)cc2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-21(2,3)18-10-6-16(7-11-18)14-24-20(27)23-13-12-15-4-8-17(9-5-15)19(25)26-28-22/h4-11H,12-14,22H2,1-3H3,(H2,23,24,27)
InChIKeyDUKRRSRQVHJMKE-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.87
Rot. Bonds7

About aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate

aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate (PubChem CID 88873296) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate.

Molecular Properties

Compound Nameaminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate
PubChem CID88873296
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Nameaminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate
SMILESCC(C)(C)c1ccc(CNC(=S)NCCc2ccc(C(=O)OSN)cc2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-21(2,3)18-10-6-16(7-11-18)14-24-20(27)23-13-12-15-4-8-17(9-5-15)19(25)26-28-22/h4-11H,12-14,22H2,1-3H3,(H2,23,24,27)
InChIKeyDUKRRSRQVHJMKE-UHFFFAOYSA-N
XLogP3.87
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate with MolForge

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
methyl 4-[2-[2-[(4-tert-butylbenzoyl)amino]propanoylamino]ethyl]benzoate
CID 46449947
4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111892009
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
(2S)-2-amino-N-[2-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119706734
1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea
CID 59088087
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854

Frequently Asked Questions

What is the IUPAC name of aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate?
The IUPAC name of aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate (CID 88873296) is aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate.
What is the SMILES notation for aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate?
The canonical SMILES for aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate is CC(C)(C)c1ccc(CNC(=S)NCCc2ccc(C(=O)OSN)cc2)cc1.
What is the InChIKey of aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate?
The InChIKey is DUKRRSRQVHJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-21(2,3)18-10-6-16(7-11-18)14-24-20(27)23-13-12-15-4-8-17(9-5-15)19(25)26-28-22/h4-11H,12-14,22H2,1-3H3,(H2,23,24,27).
What are the key properties of aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate?
aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate has a molecular weight of 417.60 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate is sourced from PubChem (CID 88873296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).