N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

C29H24N4O2S2 — CID 19316319

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C29H24N4O2S2/c1-19(37-24-11-7-10-23(18-24)32-29(36)31-21-8-3-2-4-9-21)27(34)30-22-16-14-20(15-17-22)28-33-25-12-5-6-13-26(25)35-28/h2-19H,1H3,(H,30,34)(H2,31,32,36)
InChIKeyXEIUGJMTGPNVBU-UHFFFAOYSA-N
MW524.67 g/mol
LogP7.42
Rot. Bonds7

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (PubChem CID 19316319) has the molecular formula C29H24N4O2S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
PubChem CID19316319
Molecular FormulaC29H24N4O2S2
Molecular Weight524.67 g/mol
Exact Mass524.13
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C29H24N4O2S2/c1-19(37-24-11-7-10-23(18-24)32-29(36)31-21-8-3-2-4-9-21)27(34)30-22-16-14-20(15-17-22)28-33-25-12-5-6-13-26(25)35-28/h2-19H,1H3,(H,30,34)(H2,31,32,36)
InChIKeyXEIUGJMTGPNVBU-UHFFFAOYSA-N
XLogP7.42
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18907622
N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305951
N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide
CID 21168101
N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 23100777
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 17099655
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906110
N-[(E)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309983
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21169188
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide
CID 18894376

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (CID 19316319) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is CC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The InChIKey is XEIUGJMTGPNVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S2/c1-19(37-24-11-7-10-23(18-24)32-29(36)31-21-8-3-2-4-9-21)27(34)30-22-16-14-20(15-17-22)28-33-25-12-5-6-13-26(25)35-28/h2-19H,1H3,(H,30,34)(H2,31,32,36).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide has a molecular weight of 524.67 g/mol, XLogP of 7.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).