N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide

C24H23N3O3S — CID 54781287

IUPACN-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C24H23N3O3S/c1-2-14-30-21-13-7-9-18(16-21)23(29)27-24(31)26-20-12-6-8-17(15-20)22(28)25-19-10-4-3-5-11-19/h3-13,15-16H,2,14H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeySQBVVFQTSVCUDL-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.85
Rot. Bonds7

About N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide

N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 54781287) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
PubChem CID54781287
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameN-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIInChI=1S/C24H23N3O3S/c1-2-14-30-21-13-7-9-18(16-21)23(29)27-24(31)26-20-12-6-8-17(15-20)22(28)25-19-10-4-3-5-11-19/h3-13,15-16H,2,14H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeySQBVVFQTSVCUDL-UHFFFAOYSA-N
XLogP4.85
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-(4-anilinophenyl)-3-propoxybenzamide
CID 4960017
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide (CID 54781287) is N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide is CCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccccc3)c2)c1.
What is the InChIKey of N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is SQBVVFQTSVCUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-14-30-21-13-7-9-18(16-21)23(29)27-24(31)26-20-12-6-8-17(15-20)22(28)25-19-10-4-3-5-11-19/h3-13,15-16H,2,14H2,1H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide?
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 433.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 54781287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).