5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide

C16H19N3O5S — CID 54056045

IUPAC5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide
SMILESNC(=S)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1OCc1ccccc1
InChIInChI=1S/C16H19N3O5S/c17-16(25)11-14(23-7-8-4-2-1-3-5-8)10(18-19-11)15-13(22)12(21)9(6-20)24-15/h1-5,9,12-13,15,20-22H,6-7H2,(H2,17,25)(H,18,19)/t9-,12-,13-,15+/m1/s1
InChIKeyLWIBODFDSLRMMN-OBEQPXDXSA-N
MW365.41 g/mol
LogP-0.22
Rot. Bonds6

About 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide (PubChem CID 54056045) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide.

Molecular Properties

Compound Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide
PubChem CID54056045
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide
SMILESNC(=S)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1OCc1ccccc1
InChIInChI=1S/C16H19N3O5S/c17-16(25)11-14(23-7-8-4-2-1-3-5-8)10(18-19-11)15-13(22)12(21)9(6-20)24-15/h1-5,9,12-13,15,20-22H,6-7H2,(H2,17,25)(H,18,19)/t9-,12-,13-,15+/m1/s1
InChIKeyLWIBODFDSLRMMN-OBEQPXDXSA-N
XLogP-0.22
TPSA133.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[3,4-c]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11010914
1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 134833985
4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide
CID 23255159
5-amino-3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135011179
(Z)-3-(4-phenylmethoxyphenyl)-1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]prop-2-en-1-one
CID 102048643
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 25182955
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide?
The IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide (CID 54056045) is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide.
What is the SMILES notation for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide?
The canonical SMILES for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide is NC(=S)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1OCc1ccccc1.
What is the InChIKey of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide?
The InChIKey is LWIBODFDSLRMMN-OBEQPXDXSA-N. The full InChI is InChI=1S/C16H19N3O5S/c17-16(25)11-14(23-7-8-4-2-1-3-5-8)10(18-19-11)15-13(22)12(21)9(6-20)24-15/h1-5,9,12-13,15,20-22H,6-7H2,(H2,17,25)(H,18,19)/t9-,12-,13-,15+/m1/s1.
What are the key properties of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide?
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide has a molecular weight of 365.41 g/mol, XLogP of -0.22, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-phenylmethoxy-1H-pyrazole-3-carbothioamide is sourced from PubChem (CID 54056045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).