N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide

C20H18N2O2S — CID 87640979

IUPACN-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide
SMILESC[C@@H](C#Cc1ccc(C(=S)NO)cc1)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H18N2O2S/c1-15(21-19(23)14-11-16-5-3-2-4-6-16)7-8-17-9-12-18(13-10-17)20(25)22-24/h2-6,9-15,24H,1H3,(H,21,23)(H,22,25)/t15-/m0/s1
InChIKeyQFDJRFCBVJCKKR-HNNXBMFYSA-N
MW350.44 g/mol
LogP2.91
Rot. Bonds4

About N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide

N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide (PubChem CID 87640979) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide
PubChem CID87640979
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide
SMILESC[C@@H](C#Cc1ccc(C(=S)NO)cc1)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H18N2O2S/c1-15(21-19(23)14-11-16-5-3-2-4-6-16)7-8-17-9-12-18(13-10-17)20(25)22-24/h2-6,9-15,24H,1H3,(H,21,23)(H,22,25)/t15-/m0/s1
InChIKeyQFDJRFCBVJCKKR-HNNXBMFYSA-N
XLogP2.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2R)-1-[4-(hydroxycarbamothioyl)phenoxy]-3-phenylpropan-2-yl]-3-phenylprop-2-enamide
CID 87641551
N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide
CID 176530208
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-(1-hydroxypropan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110887309

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide (CID 87640979) is N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide is C[C@@H](C#Cc1ccc(C(=S)NO)cc1)NC(=O)C=Cc1ccccc1.
What is the InChIKey of N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide?
The InChIKey is QFDJRFCBVJCKKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-15(21-19(23)14-11-16-5-3-2-4-6-16)7-8-17-9-12-18(13-10-17)20(25)22-24/h2-6,9-15,24H,1H3,(H,21,23)(H,22,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide?
N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide has a molecular weight of 350.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(hydroxycarbamothioyl)phenyl]but-3-yn-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 87640979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).