N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide

C25H25N3O3S — CID 4930224

IUPACN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)16-31-22-14-12-21(13-15-22)24(30)27-28-25(32)26-23(29)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,27,30)(H2,26,28,29,32)
InChIKeySBDDIPINXBJYHS-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.34
Rot. Bonds6

About N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide

N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide (PubChem CID 4930224) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
PubChem CID4930224
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)16-31-22-14-12-21(13-15-22)24(30)27-28-25(32)26-23(29)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,27,30)(H2,26,28,29,32)
InChIKeySBDDIPINXBJYHS-UHFFFAOYSA-N
XLogP4.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.34
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

N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide (CID 4930224) is N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide is CC(C)COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide?
The InChIKey is SBDDIPINXBJYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17(2)16-31-22-14-12-21(13-15-22)24(30)27-28-25(32)26-23(29)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,27,30)(H2,26,28,29,32).
What are the key properties of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide?
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4930224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).