S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate

C19H17ClN2O4S — CID 56533250

IUPACS-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-22(2)19(24)27-14-6-4-13(5-7-14)21-17(23)8-3-12-9-15(20)18-16(10-12)25-11-26-18/h3-10H,11H2,1-2H3,(H,21,23)/b8-3+
InChIKeyVBLMXWOASFYORS-FPYGCLRLSA-N
MW404.88 g/mol
LogP4.49
Rot. Bonds4

About S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56533250) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56533250
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC NameS-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H17ClN2O4S/c1-22(2)19(24)27-14-6-4-13(5-7-14)21-17(23)8-3-12-9-15(20)18-16(10-12)25-11-26-18/h3-10H,11H2,1-2H3,(H,21,23)/b8-3+
InChIKeyVBLMXWOASFYORS-FPYGCLRLSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
CID 55781466
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 134016435
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591627
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673910
N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 98932077
S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529826

Frequently Asked Questions

What is the IUPAC name of S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56533250) is S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is VBLMXWOASFYORS-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-22(2)19(24)27-14-6-4-13(5-7-14)21-17(23)8-3-12-9-15(20)18-16(10-12)25-11-26-18/h3-10H,11H2,1-2H3,(H,21,23)/b8-3+.
What are the key properties of S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 404.88 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56533250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).