(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

C18H17BrN2O2S — CID 54784468

IUPAC(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C18H17BrN2O2S/c1-12-7-9-15(14(19)11-12)20-18(24)21-17(22)10-8-13-5-3-4-6-16(13)23-2/h3-11H,1-2H3,(H2,20,21,22,24)/b10-8+
InChIKeyIJCGJZSNWSWZIZ-CSKARUKUSA-N
MW405.32 g/mol
LogP4.29
Rot. Bonds4

About (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 54784468) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID54784468
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C18H17BrN2O2S/c1-12-7-9-15(14(19)11-12)20-18(24)21-17(22)10-8-13-5-3-4-6-16(13)23-2/h3-11H,1-2H3,(H2,20,21,22,24)/b10-8+
InChIKeyIJCGJZSNWSWZIZ-CSKARUKUSA-N
XLogP4.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.29
H-Bond Donors ≤ 52
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

N-(2-bromo-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4199464
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N-(2,4-dimethylphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4561664
(E)-N-(2-hydroxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2688131
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939
(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
(E)-N-(2,4-dibromophenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 16562719
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3263463

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 54784468) is (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(C)cc1Br.
What is the InChIKey of (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IJCGJZSNWSWZIZ-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12-7-9-15(14(19)11-12)20-18(24)21-17(22)10-8-13-5-3-4-6-16(13)23-2/h3-11H,1-2H3,(H2,20,21,22,24)/b10-8+.
What are the key properties of (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 405.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 54784468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).