N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

C25H23ClFN3O3S — CID 26167333

IUPACN-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C25H23ClFN3O3S/c1-15(2)14-33-20-9-6-16(7-10-20)23(31)30-25(34)29-18-5-3-4-17(12-18)24(32)28-19-8-11-22(27)21(26)13-19/h3-13,15H,14H2,1-2H3,(H,28,32)(H2,29,30,31,34)
InChIKeyQGQOMHXTOMMHDN-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.89
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 26167333) has the molecular formula C25H23ClFN3O3S and a molecular weight of 500.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID26167333
Molecular FormulaC25H23ClFN3O3S
Molecular Weight500.00 g/mol
Exact Mass499.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C25H23ClFN3O3S/c1-15(2)14-33-20-9-6-16(7-10-20)23(31)30-25(34)29-18-5-3-4-17(12-18)24(32)28-19-8-11-22(27)21(26)13-19/h3-13,15H,14H2,1-2H3,(H,28,32)(H2,29,30,31,34)
InChIKeyQGQOMHXTOMMHDN-UHFFFAOYSA-N
XLogP5.89
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 55.89
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

3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
CID 26166788
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168288
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (CID 26167333) is N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is QGQOMHXTOMMHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S/c1-15(2)14-33-20-9-6-16(7-10-20)23(31)30-25(34)29-18-5-3-4-17(12-18)24(32)28-19-8-11-22(27)21(26)13-19/h3-13,15H,14H2,1-2H3,(H,28,32)(H2,29,30,31,34).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 500.00 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26167333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).