5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid

C13H17N3O3S — CID 169357000

IUPAC5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESNC(=S)Nc1ccc(NCC2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C13H17N3O3S/c14-13(20)16-8-3-4-11(10(6-8)12(17)18)15-7-9-2-1-5-19-9/h3-4,6,9,15H,1-2,5,7H2,(H,17,18)(H3,14,16,20)
InChIKeyKYXYRJDEIJXQGX-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.63
Rot. Bonds5

About 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid

5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 169357000) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID169357000
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESNC(=S)Nc1ccc(NCC2CCCO2)c(C(=O)O)c1
InChIInChI=1S/C13H17N3O3S/c14-13(20)16-8-3-4-11(10(6-8)12(17)18)15-7-9-2-1-5-19-9/h3-4,6,9,15H,1-2,5,7H2,(H,17,18)(H3,14,16,20)
InChIKeyKYXYRJDEIJXQGX-UHFFFAOYSA-N
XLogP1.63
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.63
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

5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid
CID 168560486
5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169352949
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
CID 104612228
4-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119186214
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425

Frequently Asked Questions

What is the IUPAC name of 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid (CID 169357000) is 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid is NC(=S)Nc1ccc(NCC2CCCO2)c(C(=O)O)c1.
What is the InChIKey of 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is KYXYRJDEIJXQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-13(20)16-8-3-4-11(10(6-8)12(17)18)15-7-9-2-1-5-19-9/h3-4,6,9,15H,1-2,5,7H2,(H,17,18)(H3,14,16,20).
What are the key properties of 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid?
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 169357000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).