N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide

C23H21N3O2S2 — CID 6234957

IUPACN-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2cccs2)cc1C
InChIInChI=1S/C23H21N3O2S2/c1-15-9-10-17(14-16(15)2)24-22(28)19-7-3-4-8-20(19)25-23(29)26-21(27)12-11-18-6-5-13-30-18/h3-14H,1-2H3,(H,24,28)(H2,25,26,27,29)/b12-11+
InChIKeyVIMXMCCKZNTFTM-VAWYXSNFSA-N
MW435.57 g/mol
LogP5.14
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide

N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 6234957) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
PubChem CID6234957
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC NameN-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2cccs2)cc1C
InChIInChI=1S/C23H21N3O2S2/c1-15-9-10-17(14-16(15)2)24-22(28)19-7-3-4-8-20(19)25-23(29)26-21(27)12-11-18-6-5-13-30-18/h3-14H,1-2H3,(H,24,28)(H2,25,26,27,29)/b12-11+
InChIKeyVIMXMCCKZNTFTM-VAWYXSNFSA-N
XLogP5.14
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4944611
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17354102
N-ethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4949616
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4942669
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1226916
2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
CID 4944628
2-methyl-N-[4-[(3-thiophen-2-ylprop-2-enoylamino)carbamoyl]phenyl]benzamide
CID 3391223
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide (CID 6234957) is N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide is Cc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)/C=C/c2cccs2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is VIMXMCCKZNTFTM-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-15-9-10-17(14-16(15)2)24-22(28)19-7-3-4-8-20(19)25-23(29)26-21(27)12-11-18-6-5-13-30-18/h3-14H,1-2H3,(H,24,28)(H2,25,26,27,29)/b12-11+.
What are the key properties of N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 435.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 6234957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).