2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium

C11H15N2O3S+ — CID 163943844

IUPAC2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium
SMILESC[OH+]CCOC(=O)c1cccc(NC(N)=S)c1
InChIInChI=1S/C11H14N2O3S/c1-15-5-6-16-10(14)8-3-2-4-9(7-8)13-11(12)17/h2-4,7H,5-6H2,1H3,(H3,12,13,17)/p+1
InChIKeyRTJMEYYWBKTZHX-UHFFFAOYSA-O
MW255.32 g/mol
LogP0.66
Rot. Bonds5

About 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium

2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium (PubChem CID 163943844) has the molecular formula C11H15N2O3S+ and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium.

Molecular Properties

Compound Name2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium
PubChem CID163943844
Molecular FormulaC11H15N2O3S+
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium
SMILESC[OH+]CCOC(=O)c1cccc(NC(N)=S)c1
InChIInChI=1S/C11H14N2O3S/c1-15-5-6-16-10(14)8-3-2-4-9(7-8)13-11(12)17/h2-4,7H,5-6H2,1H3,(H3,12,13,17)/p+1
InChIKeyRTJMEYYWBKTZHX-UHFFFAOYSA-O
XLogP0.66
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(carbamothioylamino)benzoate
CID 82030676
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
methyl 3-(carbamoylamino)benzoate
CID 2822841
ethyl 3-acetamidobenzoate
CID 700589
N-(3-carbamothioylphenyl)-3-methoxypropanamide
CID 24705451
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
CID 2788313
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
2-(propylamino)ethyl 3-acetamidobenzoate
CID 82532761
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium?
The IUPAC name of 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium (CID 163943844) is 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium.
What is the SMILES notation for 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium?
The canonical SMILES for 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium is C[OH+]CCOC(=O)c1cccc(NC(N)=S)c1.
What is the InChIKey of 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium?
The InChIKey is RTJMEYYWBKTZHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N2O3S/c1-15-5-6-16-10(14)8-3-2-4-9(7-8)13-11(12)17/h2-4,7H,5-6H2,1H3,(H3,12,13,17)/p+1.
What are the key properties of 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium?
2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium has a molecular weight of 255.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamothioylamino)benzoyl]oxyethyl-methyloxidanium is sourced from PubChem (CID 163943844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).