3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide

C14H19NO3S — CID 136822445

IUPAC3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide
SMILESCCOc1cc(C(=S)NC[C@H]2CCCO2)ccc1O
InChIInChI=1S/C14H19NO3S/c1-2-17-13-8-10(5-6-12(13)16)14(19)15-9-11-4-3-7-18-11/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,15,19)/t11-/m1/s1
InChIKeyFZJVTUAUJFWGLL-LLVKDONJSA-N
MW281.38 g/mol
LogP2.23
Rot. Bonds5

About 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide

3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide (PubChem CID 136822445) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide
PubChem CID136822445
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide
SMILESCCOc1cc(C(=S)NC[C@H]2CCCO2)ccc1O
InChIInChI=1S/C14H19NO3S/c1-2-17-13-8-10(5-6-12(13)16)14(19)15-9-11-4-3-7-18-11/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,15,19)/t11-/m1/s1
InChIKeyFZJVTUAUJFWGLL-LLVKDONJSA-N
XLogP2.23
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
CID 2983117
N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide
CID 1172906
4-ethoxy-3-(methoxymethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 133254195
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
4-ethoxy-3-(ethoxymethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 133149981
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9217918
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide (CID 136822445) is 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide is CCOc1cc(C(=S)NC[C@H]2CCCO2)ccc1O.
What is the InChIKey of 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide?
The InChIKey is FZJVTUAUJFWGLL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-17-13-8-10(5-6-12(13)16)14(19)15-9-11-4-3-7-18-11/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,15,19)/t11-/m1/s1.
What are the key properties of 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide?
3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide has a molecular weight of 281.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 136822445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).