4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

C19H20N4O2S2 — CID 1306540

IUPAC4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-3-16(24)22-18(26)20-14-8-10-15(11-9-14)21-19(27)23-17(25)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H2,20,22,24,26)(H2,21,23,25,27)
InChIKeyQNNVAGNKCAAATK-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.34
Rot. Bonds4

About 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1306540) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
PubChem CID1306540
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-3-16(24)22-18(26)20-14-8-10-15(11-9-14)21-19(27)23-17(25)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H2,20,22,24,26)(H2,21,23,25,27)
InChIKeyQNNVAGNKCAAATK-UHFFFAOYSA-N
XLogP3.34
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.34
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-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635327
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (CID 1306540) is 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is QNNVAGNKCAAATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-3-16(24)22-18(26)20-14-8-10-15(11-9-14)21-19(27)23-17(25)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H2,20,22,24,26)(H2,21,23,25,27).
What are the key properties of 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 400.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1306540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).