3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid

C20H18Br2N2O3S — CID 3271837

IUPAC3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESCC(C)c1ccc(C=CC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C20H18Br2N2O3S/c1-11(2)13-6-3-12(4-7-13)5-8-17(25)23-20(28)24-18-15(19(26)27)9-14(21)10-16(18)22/h3-11H,1-2H3,(H,26,27)(H2,23,24,25,28)
InChIKeySULKPISNNZXNGA-UHFFFAOYSA-N
MW526.25 g/mol
LogP5.56
Rot. Bonds5

About 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid

3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid (PubChem CID 3271837) has the molecular formula C20H18Br2N2O3S and a molecular weight of 526.25 g/mol. Its IUPAC name is 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
PubChem CID3271837
Molecular FormulaC20H18Br2N2O3S
Molecular Weight526.25 g/mol
Exact Mass523.94
IUPAC Name3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESCC(C)c1ccc(C=CC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C20H18Br2N2O3S/c1-11(2)13-6-3-12(4-7-13)5-8-17(25)23-20(28)24-18-15(19(26)27)9-14(21)10-16(18)22/h3-11H,1-2H3,(H,26,27)(H2,23,24,25,28)
InChIKeySULKPISNNZXNGA-UHFFFAOYSA-N
XLogP5.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1299885
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22775450
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482
methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 19168703
(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 840359
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid (CID 3271837) is 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid is CC(C)c1ccc(C=CC(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The InChIKey is SULKPISNNZXNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2O3S/c1-11(2)13-6-3-12(4-7-13)5-8-17(25)23-20(28)24-18-15(19(26)27)9-14(21)10-16(18)22/h3-11H,1-2H3,(H,26,27)(H2,23,24,25,28).
What are the key properties of 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid has a molecular weight of 526.25 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 3271837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).