6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C15H21N3O4S — CID 20618907

IUPAC6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(NC(=S)N(CCO)CCO)ccc2N1
InChIInChI=1S/C15H21N3O4S/c19-7-5-18(6-8-20)15(23)16-11-2-4-12-10(9-11)1-3-13(17-12)14(21)22/h2,4,9,13,17,19-20H,1,3,5-8H2,(H,16,23)(H,21,22)
InChIKeyBNUJPDCMCRVCPA-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.48
Rot. Bonds6

About 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 20618907) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID20618907
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(NC(=S)N(CCO)CCO)ccc2N1
InChIInChI=1S/C15H21N3O4S/c19-7-5-18(6-8-20)15(23)16-11-2-4-12-10(9-11)1-3-13(17-12)14(21)22/h2,4,9,13,17,19-20H,1,3,5-8H2,(H,16,23)(H,21,22)
InChIKeyBNUJPDCMCRVCPA-UHFFFAOYSA-N
XLogP0.48
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 20618907) is 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(O)C1CCc2cc(NC(=S)N(CCO)CCO)ccc2N1.
What is the InChIKey of 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is BNUJPDCMCRVCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c19-7-5-18(6-8-20)15(23)16-11-2-4-12-10(9-11)1-3-13(17-12)14(21)22/h2,4,9,13,17,19-20H,1,3,5-8H2,(H,16,23)(H,21,22).
What are the key properties of 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 339.42 g/mol, XLogP of 0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2-hydroxyethyl)carbamothioylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 20618907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).