methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate

C13H13ClN2O3S — CID 18823221

IUPACmethyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
SMILESCOC(=O)CNC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-19-12(18)8-15-13(20)16-11(17)7-4-9-2-5-10(14)6-3-9/h2-7H,8H2,1H3,(H2,15,16,17,20)/b7-4+
InChIKeyIFRSQWMBANHPPE-QPJJXVBHSA-N
MW312.78 g/mol
LogP1.52
Rot. Bonds4

About methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate

methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate (PubChem CID 18823221) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
PubChem CID18823221
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Namemethyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
SMILESCOC(=O)CNC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3S/c1-19-12(18)8-15-13(20)16-11(17)7-4-9-2-5-10(14)6-3-9/h2-7H,8H2,1H3,(H2,15,16,17,20)/b7-4+
InChIKeyIFRSQWMBANHPPE-QPJJXVBHSA-N
XLogP1.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 18823213
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate (CID 18823221) is methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate is COC(=O)CNC(=S)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate?
The InChIKey is IFRSQWMBANHPPE-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-19-12(18)8-15-13(20)16-11(17)7-4-9-2-5-10(14)6-3-9/h2-7H,8H2,1H3,(H2,15,16,17,20)/b7-4+.
What are the key properties of methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate?
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate has a molecular weight of 312.78 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate is sourced from PubChem (CID 18823221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).