N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide

C24H25N3OS — CID 17382537

IUPACN-[3-(dibenzylcarbamothioylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C24H25N3OS/c1-2-23(28)25-21-14-9-15-22(16-21)26-24(29)27(17-19-10-5-3-6-11-19)18-20-12-7-4-8-13-20/h3-16H,2,17-18H2,1H3,(H,25,28)(H,26,29)
InChIKeySQVZFAPPAYWQMP-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.43
Rot. Bonds7

About N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide

N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide (PubChem CID 17382537) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(dibenzylcarbamothioylamino)phenyl]propanamide
PubChem CID17382537
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC NameN-[3-(dibenzylcarbamothioylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C24H25N3OS/c1-2-23(28)25-21-14-9-15-22(16-21)26-24(29)27(17-19-10-5-3-6-11-19)18-20-12-7-4-8-13-20/h3-16H,2,17-18H2,1H3,(H,25,28)(H,26,29)
InChIKeySQVZFAPPAYWQMP-UHFFFAOYSA-N
XLogP5.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N-benzyl-N-(2-hydroxyethyl)-3-(propanoylamino)benzamide
CID 46988992
N-(3-benzylphenyl)propanamide
CID 70797974
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 83283392
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
2-phenyl-N-[3-(phenylcarbamothioylamino)phenyl]acetamide
CID 17235513
1,1-diethyl-3-(3-ethylphenyl)thiourea
CID 43384839

Frequently Asked Questions

What is the IUPAC name of N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide?
The IUPAC name of N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide (CID 17382537) is N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide?
The canonical SMILES for N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide is CCC(=O)Nc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide?
The InChIKey is SQVZFAPPAYWQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-2-23(28)25-21-14-9-15-22(16-21)26-24(29)27(17-19-10-5-3-6-11-19)18-20-12-7-4-8-13-20/h3-16H,2,17-18H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide?
N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide has a molecular weight of 403.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide is sourced from PubChem (CID 17382537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).