N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide

C18H17N3O2S — CID 960900

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)19-18(24)21-16-10-8-15(9-11-16)20-17(23)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyQYTJMNVPRIDQDE-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.17
Rot. Bonds4

About N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide

N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide (PubChem CID 960900) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
PubChem CID960900
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)19-18(24)21-16-10-8-15(9-11-16)20-17(23)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyQYTJMNVPRIDQDE-UHFFFAOYSA-N
XLogP3.17
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.17
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

N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide (CID 960900) is N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide is CC(=O)NC(=S)Nc1ccc(NC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide?
The InChIKey is QYTJMNVPRIDQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13(22)19-18(24)21-16-10-8-15(9-11-16)20-17(23)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,23)(H2,19,21,22,24).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide?
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide has a molecular weight of 339.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 960900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).