N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C25H25N3O3S — CID 26165046

IUPACN-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)c3ccccc3OC(C)C)c2)c1
InChIInChI=1S/C25H25N3O3S/c1-16(2)31-22-13-5-4-12-21(22)24(30)28-25(32)27-20-11-7-9-18(15-20)23(29)26-19-10-6-8-17(3)14-19/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,32)
InChIKeyKHTAQBKMOFUDTF-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.16
Rot. Bonds6

About N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 26165046) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID26165046
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)c3ccccc3OC(C)C)c2)c1
InChIInChI=1S/C25H25N3O3S/c1-16(2)31-22-13-5-4-12-21(22)24(30)28-25(32)27-20-11-7-9-18(15-20)23(29)26-19-10-6-8-17(3)14-19/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,32)
InChIKeyKHTAQBKMOFUDTF-UHFFFAOYSA-N
XLogP5.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.16
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-[(3-methylphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045738
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17222182
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
N-[3-(propan-2-ylcarbamoyl)phenyl]-2-propan-2-yloxybenzamide
CID 17197512
5-bromo-N-[3-[(3-methylphenyl)carbamoyl]phenyl]-2-propan-2-yloxybenzamide
CID 26164799
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
2-ethoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197719
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17223224
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045900
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 26165046) is N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is Cc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)c3ccccc3OC(C)C)c2)c1.
What is the InChIKey of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is KHTAQBKMOFUDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16(2)31-22-13-5-4-12-21(22)24(30)28-25(32)27-20-11-7-9-18(15-20)23(29)26-19-10-6-8-17(3)14-19/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 447.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 26165046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).