S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate

C17H22N2O4S — CID 139702010

IUPACS-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate
SMILESCC(C)(C)OC(=O)NCC(=O)NC/C=C\SC(=O)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(22)19-12-14(20)18-10-7-11-24-15(21)13-8-5-4-6-9-13/h4-9,11H,10,12H2,1-3H3,(H,18,20)(H,19,22)/b11-7-
InChIKeyXGMHTHLUUPCAMN-XFFZJAGNSA-N
MW350.44 g/mol
LogP2.71
Rot. Bonds6

About S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate

S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate (PubChem CID 139702010) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate
PubChem CID139702010
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameS-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate
SMILESCC(C)(C)OC(=O)NCC(=O)NC/C=C\SC(=O)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(22)19-12-14(20)18-10-7-11-24-15(21)13-8-5-4-6-9-13/h4-9,11H,10,12H2,1-3H3,(H,18,20)(H,19,22)/b11-7-
InChIKeyXGMHTHLUUPCAMN-XFFZJAGNSA-N
XLogP2.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate with MolForge

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Related Compounds

S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate
CID 139701970
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916913
tert-butyl N-[(Z)-2-phenylsulfanylbut-2-enyl]carbamate
CID 10660338
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
CID 10981687
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-[2-[(3-hydroxybenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537178

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate?
The IUPAC name of S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate (CID 139702010) is S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate.
What is the SMILES notation for S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate?
The canonical SMILES for S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate is CC(C)(C)OC(=O)NCC(=O)NC/C=C\SC(=O)c1ccccc1.
What is the InChIKey of S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate?
The InChIKey is XGMHTHLUUPCAMN-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,3)23-16(22)19-12-14(20)18-10-7-11-24-15(21)13-8-5-4-6-9-13/h4-9,11H,10,12H2,1-3H3,(H,18,20)(H,19,22)/b11-7-.
What are the key properties of S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate?
S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate has a molecular weight of 350.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate is sourced from PubChem (CID 139702010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).