N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide

C24H23N3O3S — CID 4939052

IUPACN-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-2-16-30-21-14-12-19(13-15-21)22(28)25-24(31)27-26-23(29)20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyFLUALXFULCVQOT-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.09
Rot. Bonds6

About N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide

N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide (PubChem CID 4939052) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
PubChem CID4939052
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameN-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-2-16-30-21-14-12-19(13-15-21)22(28)25-24(31)27-26-23(29)20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,31)
InChIKeyFLUALXFULCVQOT-UHFFFAOYSA-N
XLogP4.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741

Frequently Asked Questions

What is the IUPAC name of N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide (CID 4939052) is N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The InChIKey is FLUALXFULCVQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-16-30-21-14-12-19(13-15-21)22(28)25-24(31)27-26-23(29)20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,26,29)(H2,25,27,28,31).
What are the key properties of N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide has a molecular weight of 433.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 4939052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).