N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide

C12H17NO3S — CID 107031176

IUPACN-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
SMILESO=C(NC(CO)CO)C(S)Cc1ccccc1
InChIInChI=1S/C12H17NO3S/c14-7-10(8-15)13-12(16)11(17)6-9-4-2-1-3-5-9/h1-5,10-11,14-15,17H,6-8H2,(H,13,16)
InChIKeyOZTILEYYWRXRHL-UHFFFAOYSA-N
MW255.34 g/mol
LogP-0.00
Rot. Bonds6

About N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide

N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107031176) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107031176
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
SMILESO=C(NC(CO)CO)C(S)Cc1ccccc1
InChIInChI=1S/C12H17NO3S/c14-7-10(8-15)13-12(16)11(17)6-9-4-2-1-3-5-9/h1-5,10-11,14-15,17H,6-8H2,(H,13,16)
InChIKeyOZTILEYYWRXRHL-UHFFFAOYSA-N
XLogP-0.00
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
CID 18348141
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697719
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
N-(1-methylsulfanylpropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107035240
N-hex-5-yn-3-yl-3-phenyl-2-sulfanylpropanamide
CID 107035321
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide (CID 107031176) is N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide is O=C(NC(CO)CO)C(S)Cc1ccccc1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is OZTILEYYWRXRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-7-10(8-15)13-12(16)11(17)6-9-4-2-1-3-5-9/h1-5,10-11,14-15,17H,6-8H2,(H,13,16).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide?
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 255.34 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107031176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).