4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide

C20H21N3O2S — CID 26158359

IUPAC4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14(2)21-19(25)16-9-11-17(12-10-16)22-20(26)23-18(24)13-8-15-6-4-3-5-7-15/h3-14H,1-2H3,(H,21,25)(H2,22,23,24,26)/b13-8+
InChIKeyZLVMJOJLHCXJCC-MDWZMJQESA-N
MW367.47 g/mol
LogP3.35
Rot. Bonds5

About 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide

4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 26158359) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID26158359
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14(2)21-19(25)16-9-11-17(12-10-16)22-20(26)23-18(24)13-8-15-6-4-3-5-7-15/h3-14H,1-2H3,(H,21,25)(H2,22,23,24,26)/b13-8+
InChIKeyZLVMJOJLHCXJCC-MDWZMJQESA-N
XLogP3.35
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.35
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

methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide (CID 26158359) is 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is ZLVMJOJLHCXJCC-MDWZMJQESA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14(2)21-19(25)16-9-11-17(12-10-16)22-20(26)23-18(24)13-8-15-6-4-3-5-7-15/h3-14H,1-2H3,(H,21,25)(H2,22,23,24,26)/b13-8+.
What are the key properties of 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 367.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 26158359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).