tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate

C16H20N2O4S — CID 88715461

IUPACtert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate
SMILESCC(N)=C(C(=O)OC(C)(C)C)C(=S)NC(=O)Oc1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-10(17)12(14(19)22-16(2,3)4)13(23)18-15(20)21-11-8-6-5-7-9-11/h5-9H,17H2,1-4H3,(H,18,20,23)
InChIKeyKFFKIWVGIFCSSY-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate

tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate (PubChem CID 88715461) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate
PubChem CID88715461
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nametert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate
SMILESCC(N)=C(C(=O)OC(C)(C)C)C(=S)NC(=O)Oc1ccccc1
InChIInChI=1S/C16H20N2O4S/c1-10(17)12(14(19)22-16(2,3)4)13(23)18-15(20)21-11-8-6-5-7-9-11/h5-9H,17H2,1-4H3,(H,18,20,23)
InChIKeyKFFKIWVGIFCSSY-UHFFFAOYSA-N
XLogP2.68
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate
CID 61121026
phenyl N-[(E)-3-(phenoxycarbonylamino)but-2-en-2-yl]carbamate
CID 166171820
phenyl N-phenoxycarbonylcarbamate
CID 11043392
phenyl N-(N-tert-butyl-C-methylcarbonimidoyl)carbamate
CID 23660946
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140
phenyl N-(propan-2-ylcarbamothioyl)carbamate
CID 21284116
phenyl N-(N-tert-butyl-C-phenylcarbonimidoyl)carbamate
CID 23660943
phenyl N-benzoylcarbamate
CID 66560330
phenyl N-(2-aminoacetyl)carbamate
CID 20596874
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate
CID 174615477
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate?
The IUPAC name of tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate (CID 88715461) is tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate.
What is the SMILES notation for tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate?
The canonical SMILES for tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate is CC(N)=C(C(=O)OC(C)(C)C)C(=S)NC(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate?
The InChIKey is KFFKIWVGIFCSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10(17)12(14(19)22-16(2,3)4)13(23)18-15(20)21-11-8-6-5-7-9-11/h5-9H,17H2,1-4H3,(H,18,20,23).
What are the key properties of tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate?
tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate has a molecular weight of 336.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-(phenoxycarbonylcarbamothioyl)but-2-enoate is sourced from PubChem (CID 88715461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).