tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C20H32N2O4S — CID 5018735

IUPACtert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(NC(=S)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H32N2O4S/c1-13-11-14(24-8)9-10-15(13)21-18(27)22-16(12-25-19(2,3)4)17(23)26-20(5,6)7/h9-11,16H,12H2,1-8H3,(H2,21,22,27)
InChIKeyMBBYBDFXYILGDQ-UHFFFAOYSA-N
MW396.55 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 5018735) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID5018735
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Nametert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(NC(=S)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C20H32N2O4S/c1-13-11-14(24-8)9-10-15(13)21-18(27)22-16(12-25-19(2,3)4)17(23)26-20(5,6)7/h9-11,16H,12H2,1-8H3,(H2,21,22,27)
InChIKeyMBBYBDFXYILGDQ-UHFFFAOYSA-N
XLogP3.82
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3866064
tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3740117
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
3-amino-N-(4-methoxy-2-methylphenyl)-3-sulfanylidenepropanamide
CID 62872080
1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
2-carbamothioyl-2-ethyl-N-(4-methoxy-2-methylphenyl)butanamide
CID 62872444
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
1-amino-3-(4-methoxy-2-methylphenyl)urea
CID 62872642
1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3862295
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
methyl 2-[(4-butyl-2-methylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3745244
ethyl 2-(4-methoxy-2-methylanilino)pentanoate
CID 78964712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 5018735) is tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COc1ccc(NC(=S)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is MBBYBDFXYILGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-13-11-14(24-8)9-10-15(13)21-18(27)22-16(12-25-19(2,3)4)17(23)26-20(5,6)7/h9-11,16H,12H2,1-8H3,(H2,21,22,27).
What are the key properties of tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 396.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 5018735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).