N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide

C19H20N4O2S2 — CID 3528413

IUPACN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C19H20N4O2S2/c1-11-4-9-16(12(2)10-11)17(25)23-19(27)22-15-7-5-14(6-8-15)21-18(26)20-13(3)24/h4-10H,1-3H3,(H2,20,21,24,26)(H2,22,23,25,27)
InChIKeyXKDCDORHIZULIR-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.26
Rot. Bonds3

About N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide (PubChem CID 3528413) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
PubChem CID3528413
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C19H20N4O2S2/c1-11-4-9-16(12(2)10-11)17(25)23-19(27)22-15-7-5-14(6-8-15)21-18(26)20-13(3)24/h4-10H,1-3H3,(H2,20,21,24,26)(H2,22,23,25,27)
InChIKeyXKDCDORHIZULIR-UHFFFAOYSA-N
XLogP3.26
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
2,4-dimethyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
CID 936375
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
2,4-dimethyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5172948
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
N-(anilinocarbamothioyl)-2,4-dimethylbenzamide
CID 961028
2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2200235
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 3470943
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide (CID 3528413) is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide is CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
The InChIKey is XKDCDORHIZULIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-11-4-9-16(12(2)10-11)17(25)23-19(27)22-15-7-5-14(6-8-15)21-18(26)20-13(3)24/h4-10H,1-3H3,(H2,20,21,24,26)(H2,22,23,25,27).
What are the key properties of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide has a molecular weight of 400.53 g/mol, XLogP of 3.26, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 3528413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).