3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid

C19H18N2O4S — CID 171132355

IUPAC3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1NC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18N2O4S/c1-12-3-7-14(8-4-12)18(24)21-19(26)20-15-11-13(6-10-17(22)23)5-9-16(15)25-2/h3-11H,1-2H3,(H,22,23)(H2,20,21,24,26)
InChIKeyCRXHWCIZWXDKLA-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.23
Rot. Bonds5

About 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid

3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid (PubChem CID 171132355) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
PubChem CID171132355
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1NC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18N2O4S/c1-12-3-7-14(8-4-12)18(24)21-19(26)20-15-11-13(6-10-17(22)23)5-9-16(15)25-2/h3-11H,1-2H3,(H,22,23)(H2,20,21,24,26)
InChIKeyCRXHWCIZWXDKLA-UHFFFAOYSA-N
XLogP3.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
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

(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
CID 91688642
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
(E)-3-[4-chloro-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688629
(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688633
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156536
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230954
4-formyl-N-(2-methoxy-5-methylphenyl)benzamide
CID 134025426
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
3-[4-methoxy-3-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 77021721

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid (CID 171132355) is 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1NC(=S)NC(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The InChIKey is CRXHWCIZWXDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12-3-7-14(8-4-12)18(24)21-19(26)20-15-11-13(6-10-17(22)23)5-9-16(15)25-2/h3-11H,1-2H3,(H,22,23)(H2,20,21,24,26).
What are the key properties of 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid has a molecular weight of 370.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 171132355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).