N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide

C20H24N2O3S — CID 87641495

IUPACN-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](COc1ccc(C(=S)NO)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-2-17(21-19(23)13-8-15-6-4-3-5-7-15)14-25-18-11-9-16(10-12-18)20(26)22-24/h3-7,9-12,17,24H,2,8,13-14H2,1H3,(H,21,23)(H,22,26)/t17-/m0/s1
InChIKeyTYQBBMVEDMKZDV-KRWDZBQOSA-N
MW372.49 g/mol
LogP3.25
Rot. Bonds9

About N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide

N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide (PubChem CID 87641495) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide
PubChem CID87641495
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](COc1ccc(C(=S)NO)cc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-2-17(21-19(23)13-8-15-6-4-3-5-7-15)14-25-18-11-9-16(10-12-18)20(26)22-24/h3-7,9-12,17,24H,2,8,13-14H2,1H3,(H,21,23)(H,22,26)/t17-/m0/s1
InChIKeyTYQBBMVEDMKZDV-KRWDZBQOSA-N
XLogP3.25
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[(2R)-1-phenoxypropan-2-yl]propanamide
CID 94625030
N-[(2S)-1-methoxybutan-2-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 42190261
N-(1-methoxybutan-2-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 45173713
N-[(2S)-1-hydroxybutan-2-yl]-3-(4-methoxyphenyl)propanamide
CID 93032401
N-(1-chlorobutan-2-yl)-4-phenylbutanamide
CID 114294201
N-[(2R)-1-hydroxybutan-2-yl]-3-phenoxypropanamide
CID 93032349
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
3-(4-chlorophenyl)-N-pentan-3-ylpropanamide
CID 94500233
N-(1-cyanopropan-2-yl)-3-phenylpropanamide
CID 62089584
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
4-(2-phenoxyethoxy)-N'-(3-phenylpropanoyl)benzohydrazide
CID 4952848

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide (CID 87641495) is N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide is CC[C@@H](COc1ccc(C(=S)NO)cc1)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide?
The InChIKey is TYQBBMVEDMKZDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-17(21-19(23)13-8-15-6-4-3-5-7-15)14-25-18-11-9-16(10-12-18)20(26)22-24/h3-7,9-12,17,24H,2,8,13-14H2,1H3,(H,21,23)(H,22,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide?
N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide has a molecular weight of 372.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(hydroxycarbamothioyl)phenoxy]butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 87641495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).