4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid

C14H18N2O3S — CID 2955391

IUPAC4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)11-5-3-10(4-6-11)8-15-14(20)16-9-12-2-1-7-19-12/h3-6,12H,1-2,7-9H2,(H,17,18)(H2,15,16,20)
InChIKeyXKIXTKRVPJSOFY-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.53
Rot. Bonds5

About 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid

4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid (PubChem CID 2955391) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
PubChem CID2955391
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)11-5-3-10(4-6-11)8-15-14(20)16-9-12-2-1-7-19-12/h3-6,12H,1-2,7-9H2,(H,17,18)(H2,15,16,20)
InChIKeyXKIXTKRVPJSOFY-UHFFFAOYSA-N
XLogP1.53
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 2954154
1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077068
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556

Frequently Asked Questions

What is the IUPAC name of 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid?
The IUPAC name of 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid (CID 2955391) is 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid?
The InChIKey is XKIXTKRVPJSOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(18)11-5-3-10(4-6-11)8-15-14(20)16-9-12-2-1-7-19-12/h3-6,12H,1-2,7-9H2,(H,17,18)(H2,15,16,20).
What are the key properties of 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid?
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid is sourced from PubChem (CID 2955391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).