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

C18H15BrN2O3S — CID 91688633

IUPAC(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
SMILESCc1cccc(C(=O)NC(=S)Nc2cc(/C=C/C(=O)O)ccc2Br)c1
InChIInChI=1S/C18H15BrN2O3S/c1-11-3-2-4-13(9-11)17(24)21-18(25)20-15-10-12(5-7-14(15)19)6-8-16(22)23/h2-10H,1H3,(H,22,23)(H2,20,21,24,25)/b8-6+
InChIKeyGRLCOZNWXYHYSA-SOFGYWHQSA-N
MW419.30 g/mol
LogP3.98
Rot. Bonds4

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

(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid (PubChem CID 91688633) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
PubChem CID91688633
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
SMILESCc1cccc(C(=O)NC(=S)Nc2cc(/C=C/C(=O)O)ccc2Br)c1
InChIInChI=1S/C18H15BrN2O3S/c1-11-3-2-4-13(9-11)17(24)21-18(25)20-15-10-12(5-7-14(15)19)6-8-16(22)23/h2-10H,1H3,(H,22,23)(H2,20,21,24,25)/b8-6+
InChIKeyGRLCOZNWXYHYSA-SOFGYWHQSA-N
XLogP3.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.98
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

(E)-3-[4-chloro-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 91688629
(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
CID 91688642
3-[4-methoxy-3-[(4-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid
CID 171132355
3,5-dibromo-4-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 91688320
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
CID 905209
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971
(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid
CID 91688673

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid (CID 91688633) is (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid is Cc1cccc(C(=O)NC(=S)Nc2cc(/C=C/C(=O)O)ccc2Br)c1.
What is the InChIKey of (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
The InChIKey is GRLCOZNWXYHYSA-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-11-3-2-4-13(9-11)17(24)21-18(25)20-15-10-12(5-7-14(15)19)6-8-16(22)23/h2-10H,1H3,(H,22,23)(H2,20,21,24,25)/b8-6+.
What are the key properties of (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid has a molecular weight of 419.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-3-[(3-methylbenzoyl)carbamothioylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91688633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).