N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide

C17H17N3O2S2 — CID 4942669

IUPACN,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
SMILESCN(C)C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-20(2)16(22)13-7-3-4-8-14(13)18-17(23)19-15(21)10-9-12-6-5-11-24-12/h3-11H,1-2H3,(H2,18,19,21,23)
InChIKeyYANLIBAZECIPEO-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.98
Rot. Bonds4

About N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide

N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide (PubChem CID 4942669) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
PubChem CID4942669
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
SMILESCN(C)C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-20(2)16(22)13-7-3-4-8-14(13)18-17(23)19-15(21)10-9-12-6-5-11-24-12/h3-11H,1-2H3,(H2,18,19,21,23)
InChIKeyYANLIBAZECIPEO-UHFFFAOYSA-N
XLogP2.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
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-ethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4949616
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17354102
N-(3,4-dimethylphenyl)-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4944611
N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 6234957
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1226916
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid
CID 3063368
(E)-N-[(2-methylquinolin-8-yl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1114505
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234868

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide?
The IUPAC name of N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide (CID 4942669) is N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide?
The canonical SMILES for N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide is CN(C)C(=O)c1ccccc1NC(=S)NC(=O)C=Cc1cccs1.
What is the InChIKey of N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide?
The InChIKey is YANLIBAZECIPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-20(2)16(22)13-7-3-4-8-14(13)18-17(23)19-15(21)10-9-12-6-5-11-24-12/h3-11H,1-2H3,(H2,18,19,21,23).
What are the key properties of N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide?
N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide has a molecular weight of 359.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide is sourced from PubChem (CID 4942669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).