N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide

C12H16N2O3S — CID 170830072

IUPACN-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N2O3S/c1-7(15)14-6-10(16)11(17)8-3-2-4-9(5-8)12(13)18/h2-5,10-11,16-17H,6H2,1H3,(H2,13,18)(H,14,15)
InChIKeyWDPVPYRAISPVOQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP-0.15
Rot. Bonds5

About N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830072) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830072
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N2O3S/c1-7(15)14-6-10(16)11(17)8-3-2-4-9(5-8)12(13)18/h2-5,10-11,16-17H,6H2,1H3,(H2,13,18)(H,14,15)
InChIKeyWDPVPYRAISPVOQ-UHFFFAOYSA-N
XLogP-0.15
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
N-[2,3-dihydroxy-3-(3-propan-2-ylsulfonylphenyl)propyl]acetamide
CID 170830912
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453
N-[3-(3-acetyl-4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830543
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168
N-[2,3-dihydroxy-3-(2-oxo-1H-pyridin-4-yl)propyl]acetamide
CID 170829568
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide (CID 170830072) is N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1cccc(C(N)=S)c1.
What is the InChIKey of N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is WDPVPYRAISPVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(15)14-6-10(16)11(17)8-3-2-4-9(5-8)12(13)18/h2-5,10-11,16-17H,6H2,1H3,(H2,13,18)(H,14,15).
What are the key properties of N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 268.34 g/mol, XLogP of -0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).