methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate

C15H21N3O4S — CID 8669515

IUPACmethyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C15H21N3O4S/c1-22-13(20)9-3-2-6-10-16-15(23)18-17-14(21)11-7-4-5-8-12(11)19/h4-5,7-8,19H,2-3,6,9-10H2,1H3,(H,17,21)(H2,16,18,23)
InChIKeyNHLFZQHOOLDLLZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.23
Rot. Bonds7

About methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate

methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate (PubChem CID 8669515) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
PubChem CID8669515
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Namemethyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C15H21N3O4S/c1-22-13(20)9-3-2-6-10-16-15(23)18-17-14(21)11-7-4-5-8-12(11)19/h4-5,7-8,19H,2-3,6,9-10H2,1H3,(H,17,21)(H2,16,18,23)
InChIKeyNHLFZQHOOLDLLZ-UHFFFAOYSA-N
XLogP1.23
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 7943517
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
CID 9094192
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
2-hydroxy-N-(10-oxoundecyl)benzamide
CID 21335630
(2,3,5,6-tetrafluorophenyl) 8-[(2-hydroxybenzoyl)amino]octanoate
CID 170630566
methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate
CID 9053552
2-hydroxy-N-[8-(methylamino)-8-oxooctyl]benzamide
CID 167022462
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate (CID 8669515) is methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)NNC(=O)c1ccccc1O.
What is the InChIKey of methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate?
The InChIKey is NHLFZQHOOLDLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-22-13(20)9-3-2-6-10-16-15(23)18-17-14(21)11-7-4-5-8-12(11)19/h4-5,7-8,19H,2-3,6,9-10H2,1H3,(H,17,21)(H2,16,18,23).
What are the key properties of methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate?
methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate has a molecular weight of 339.42 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate is sourced from PubChem (CID 8669515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).