tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C20H32N2O5S — CID 3866064

IUPACtert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(OC)c(NC(=S)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O5S/c1-19(2,3)26-12-15(17(23)27-20(4,5)6)22-18(28)21-14-11-13(24-7)9-10-16(14)25-8/h9-11,15H,12H2,1-8H3,(H2,21,22,28)
InChIKeyUSULTPNXRXJPCU-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 3866064) has the molecular formula C20H32N2O5S and a molecular weight of 412.55 g/mol. Its IUPAC name is tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID3866064
Molecular FormulaC20H32N2O5S
Molecular Weight412.55 g/mol
Exact Mass412.20
IUPAC Nametert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(OC)c(NC(=S)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O5S/c1-19(2,3)26-12-15(17(23)27-20(4,5)6)22-18(28)21-14-11-13(24-7)9-10-16(14)25-8/h9-11,15H,12H2,1-8H3,(H2,21,22,28)
InChIKeyUSULTPNXRXJPCU-UHFFFAOYSA-N
XLogP3.52
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 5018735
tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3740117
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
tert-butyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 174759761
1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
CID 3546601
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1354114
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 3866064) is tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COc1ccc(OC)c(NC(=S)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is USULTPNXRXJPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5S/c1-19(2,3)26-12-15(17(23)27-20(4,5)6)22-18(28)21-14-11-13(24-7)9-10-16(14)25-8/h9-11,15H,12H2,1-8H3,(H2,21,22,28).
What are the key properties of tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 412.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 3866064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).