N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C25H25N3O3S — CID 17235735

IUPACN-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)16-31-22-14-8-19(9-15-22)24(30)28-25(32)27-21-12-10-20(11-13-21)26-23(29)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyJYANEEPBFKSJOF-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.10
Rot. Bonds7

About N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17235735) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17235735
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17(2)16-31-22-14-8-19(9-15-22)24(30)28-25(32)27-21-12-10-20(11-13-21)26-23(29)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyJYANEEPBFKSJOF-UHFFFAOYSA-N
XLogP5.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.10
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-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17235735) is N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is JYANEEPBFKSJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17(2)16-31-22-14-8-19(9-15-22)24(30)28-25(32)27-21-12-10-20(11-13-21)26-23(29)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 447.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17235735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).