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

C19H18BrN3O3S — CID 6117603

IUPAC(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C19H18BrN3O3S/c1-12-3-7-14(11-16(12)20)18(25)22-23-19(27)21-17(24)10-6-13-4-8-15(26-2)9-5-13/h3-11H,1-2H3,(H,22,25)(H2,21,23,24,27)/b10-6+
InChIKeyYXJSQNCAMNHIMY-UXBLZVDNSA-N
MW448.34 g/mol
LogP3.12
Rot. Bonds4

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

(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6117603) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID6117603
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C19H18BrN3O3S/c1-12-3-7-14(11-16(12)20)18(25)22-23-19(27)21-17(24)10-6-13-4-8-15(26-2)9-5-13/h3-11H,1-2H3,(H,22,25)(H2,21,23,24,27)/b10-6+
InChIKeyYXJSQNCAMNHIMY-UXBLZVDNSA-N
XLogP3.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227672
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5184026
(E)-3-(4-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6294288
3-bromo-N'-(4-methoxybenzoyl)-4-methylbenzohydrazide
CID 4509106
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
3-bromo-4-methoxy-N'-[(E)-3-(4-methylphenyl)prop-2-enoyl]benzohydrazide
CID 6120980
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3279493
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4659718
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510593

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 6117603) is (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is YXJSQNCAMNHIMY-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-12-3-7-14(11-16(12)20)18(25)22-23-19(27)21-17(24)10-6-13-4-8-15(26-2)9-5-13/h3-11H,1-2H3,(H,22,25)(H2,21,23,24,27)/b10-6+.
What are the key properties of (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 448.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6117603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).