N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide

C22H27N3O3S — CID 26161849

IUPACN-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-3-4-5-9-20(26)23-17-7-6-8-18(15-17)24-22(29)25-21(27)14-16-10-12-19(28-2)13-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,23,26)(H2,24,25,27,29)
InChIKeyJOFIFTFGTUXVCP-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.27
Rot. Bonds9

About N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide

N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide (PubChem CID 26161849) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
PubChem CID26161849
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-3-4-5-9-20(26)23-17-7-6-8-18(15-17)24-22(29)25-21(27)14-16-10-12-19(28-2)13-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,23,26)(H2,24,25,27,29)
InChIKeyJOFIFTFGTUXVCP-UHFFFAOYSA-N
XLogP4.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[(3-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4939160
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 26161976
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-3-phenylpropanamide
CID 17222836
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787659
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296
N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 5173006
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
CID 26161868

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide?
The IUPAC name of N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide (CID 26161849) is N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide.
What is the SMILES notation for N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide?
The canonical SMILES for N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide is CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)c1.
What is the InChIKey of N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide?
The InChIKey is JOFIFTFGTUXVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-4-5-9-20(26)23-17-7-6-8-18(15-17)24-22(29)25-21(27)14-16-10-12-19(28-2)13-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide?
N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide has a molecular weight of 413.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide is sourced from PubChem (CID 26161849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).