3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

C23H19N5O6S — CID 17233673

IUPAC3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N5O6S/c29-21(11-6-15-4-2-1-3-5-15)24-17-7-9-18(10-8-17)25-23(35)26-22(30)16-12-19(27(31)32)14-20(13-16)28(33)34/h1-5,7-10,12-14H,6,11H2,(H,24,29)(H2,25,26,30,35)
InChIKeyNDPLKGQFUZTNIL-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.20
Rot. Bonds8

About 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17233673) has the molecular formula C23H19N5O6S and a molecular weight of 493.50 g/mol. Its IUPAC name is 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17233673
Molecular FormulaC23H19N5O6S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC Name3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N5O6S/c29-21(11-6-15-4-2-1-3-5-15)24-17-7-9-18(10-8-17)25-23(35)26-22(30)16-12-19(27(31)32)14-20(13-16)28(33)34/h1-5,7-10,12-14H,6,11H2,(H,24,29)(H2,25,26,30,35)
InChIKeyNDPLKGQFUZTNIL-UHFFFAOYSA-N
XLogP4.20
TPSA156.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17233673) is 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is O=C(CCc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is NDPLKGQFUZTNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6S/c29-21(11-6-15-4-2-1-3-5-15)24-17-7-9-18(10-8-17)25-23(35)26-22(30)16-12-19(27(31)32)14-20(13-16)28(33)34/h1-5,7-10,12-14H,6,11H2,(H,24,29)(H2,25,26,30,35).
What are the key properties of 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 493.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17233673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).