S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate

C23H23N3O4S — CID 56579841

IUPACS-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H23N3O4S/c1-26(2)23(29)31-18-12-10-17(11-13-18)24-21(27)19(15-16-7-4-3-5-8-16)25-22(28)20-9-6-14-30-20/h3-14,19H,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYTZJQFXKLFDOKT-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.03
Rot. Bonds7

About S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579841) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56579841
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameS-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C23H23N3O4S/c1-26(2)23(29)31-18-12-10-17(11-13-18)24-21(27)19(15-16-7-4-3-5-8-16)25-22(28)20-9-6-14-30-20/h3-14,19H,15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYTZJQFXKLFDOKT-UHFFFAOYSA-N
XLogP4.03
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 9153890
N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 40939082
N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41037360
N-[1-(3-chloro-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46508069
2-[[(2S)-2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 124704803
N-[2-[(1-anilino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 167896219
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578883
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578880
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
3-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119220848

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56579841) is S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)cc1.
What is the InChIKey of S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is YTZJQFXKLFDOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-26(2)23(29)31-18-12-10-17(11-13-18)24-21(27)19(15-16-7-4-3-5-8-16)25-22(28)20-9-6-14-30-20/h3-14,19H,15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 437.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).