4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid

C13H16N2O3S — CID 1133426

IUPAC4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C13H16N2O3S/c16-12(17)9-3-5-10(6-4-9)15-13(19)14-8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,16,17)(H2,14,15,19)/t11-/m1/s1
InChIKeyPPPKKEKYHHWGLU-LLVKDONJSA-N
MW280.35 g/mol
LogP1.85
Rot. Bonds4

About 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid

4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid (PubChem CID 1133426) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
PubChem CID1133426
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C13H16N2O3S/c16-12(17)9-3-5-10(6-4-9)15-13(19)14-8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,16,17)(H2,14,15,19)/t11-/m1/s1
InChIKeyPPPKKEKYHHWGLU-LLVKDONJSA-N
XLogP1.85
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.85
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-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51392293
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
1-[4-(4-bromophenyl)sulfanylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4853256
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 7484812

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid (CID 1133426) is 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid?
The InChIKey is PPPKKEKYHHWGLU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-12(17)9-3-5-10(6-4-9)15-13(19)14-8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,16,17)(H2,14,15,19)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid?
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 1133426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).