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

C20H27NO5S — CID 139701970

IUPACS-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate
SMILESCC(C)(C)OC(=O)N(C/C=C\SC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5S/c1-19(2,3)25-17(23)21(18(24)26-20(4,5)6)13-10-14-27-16(22)15-11-8-7-9-12-15/h7-12,14H,13H2,1-6H3/b14-10-
InChIKeyNQUOYDOJFCCZFN-UVTDQMKNSA-N
MW393.51 g/mol
LogP5.25
Rot. Bonds4

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

S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate (PubChem CID 139701970) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate
PubChem CID139701970
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC NameS-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate
SMILESCC(C)(C)OC(=O)N(C/C=C\SC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5S/c1-19(2,3)25-17(23)21(18(24)26-20(4,5)6)13-10-14-27-16(22)15-11-8-7-9-12-15/h7-12,14H,13H2,1-6H3/b14-10-
InChIKeyNQUOYDOJFCCZFN-UVTDQMKNSA-N
XLogP5.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[(Z)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-1-enyl] benzenecarbothioate
CID 139702010
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558
tert-butyl [3,3-diphenylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10741053
tert-butyl N-benzyl-N-[(E)-1-iodo-2-phenylethenyl]carbamate
CID 154711768
S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
CID 132992612
tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
CID 170993459
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate?
The IUPAC name of S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate (CID 139701970) is S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate.
What is the SMILES notation for S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate?
The canonical SMILES for S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate is CC(C)(C)OC(=O)N(C/C=C\SC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate?
The InChIKey is NQUOYDOJFCCZFN-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-19(2,3)25-17(23)21(18(24)26-20(4,5)6)13-10-14-27-16(22)15-11-8-7-9-12-15/h7-12,14H,13H2,1-6H3/b14-10-.
What are the key properties of S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate?
S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate has a molecular weight of 393.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl] benzenecarbothioate is sourced from PubChem (CID 139701970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).