(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide

C19H18N4O3S — CID 6122724

IUPAC(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-13(24)20-16-10-8-15(9-11-16)18(26)22-23-19(27)21-17(25)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,24)(H,22,26)(H2,21,23,25,27)/b12-7+
InChIKeyMJJIMRJXWJQKIT-KPKJPENVSA-N
MW382.45 g/mol
LogP1.99
Rot. Bonds4

About (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 6122724) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID6122724
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H18N4O3S/c1-13(24)20-16-10-8-15(9-11-16)18(26)22-23-19(27)21-17(25)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,24)(H,22,26)(H2,21,23,25,27)/b12-7+
InChIKeyMJJIMRJXWJQKIT-KPKJPENVSA-N
XLogP1.99
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.99
H-Bond Donors ≤ 54
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-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3264059
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-3-(4-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6294288
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide (CID 6122724) is (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide is CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is MJJIMRJXWJQKIT-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13(24)20-16-10-8-15(9-11-16)18(26)22-23-19(27)21-17(25)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,24)(H,22,26)(H2,21,23,25,27)/b12-7+.
What are the key properties of (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 382.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6122724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).