N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

C23H23N3O2S2 — CID 19316292

IUPACN-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCOc1cccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3)c2)c1
InChIInChI=1S/C23H23N3O2S2/c1-16(22(27)24-18-10-6-12-20(14-18)28-2)30-21-13-7-11-19(15-21)26-23(29)25-17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyOFJHILGXJMOFFD-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.62
Rot. Bonds7

About N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (PubChem CID 19316292) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
PubChem CID19316292
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC NameN-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCOc1cccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3)c2)c1
InChIInChI=1S/C23H23N3O2S2/c1-16(22(27)24-18-10-6-12-20(14-18)28-2)30-21-13-7-11-19(15-21)26-23(29)25-17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyOFJHILGXJMOFFD-UHFFFAOYSA-N
XLogP5.62
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.62
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-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2942646
4-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903290
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
CID 19317152
N-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903294
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (CID 19316292) is N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is COc1cccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3)c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The InChIKey is OFJHILGXJMOFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-16(22(27)24-18-10-6-12-20(14-18)28-2)30-21-13-7-11-19(15-21)26-23(29)25-17-8-4-3-5-9-17/h3-16H,1-2H3,(H,24,27)(H2,25,26,29).
What are the key properties of N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide has a molecular weight of 437.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).