2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid

C5H8N2O4S — CID 87676961

IUPAC2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid
SMILESNC(=S)NC(=O)COCC(=O)O
InChIInChI=1S/C5H8N2O4S/c6-5(12)7-3(8)1-11-2-4(9)10/h1-2H2,(H,9,10)(H3,6,7,8,12)
InChIKeyJMBCSFHTDYPIOX-UHFFFAOYSA-N
MW192.20 g/mol
LogP-1.55
Rot. Bonds4

About 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid

2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid (PubChem CID 87676961) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid
PubChem CID87676961
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid
SMILESNC(=S)NC(=O)COCC(=O)O
InChIInChI=1S/C5H8N2O4S/c6-5(12)7-3(8)1-11-2-4(9)10/h1-2H2,(H,9,10)(H3,6,7,8,12)
InChIKeyJMBCSFHTDYPIOX-UHFFFAOYSA-N
XLogP-1.55
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(carbamothioylamino)-5-oxopentanoic acid
CID 87759083
2-(carboxymethoxy)acetic acid;hydrochloride
CID 174705448
2-(carboxymethoxy)acetic acid;sulfane
CID 158807579
2-[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethoxy]acetic acid
CID 106234757
2-[2-oxo-2-(pyrrolidine-1-carbonylamino)ethoxy]acetic acid
CID 61328307
2-[2-(3-ethylpentan-3-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 65041410
2-[2-oxo-2-(pentan-3-ylcarbamoylamino)ethoxy]acetic acid
CID 61328669
2-[2-[6-[[2-(carboxymethoxy)acetyl]amino]hexylamino]-2-oxoethoxy]acetic acid
CID 88852782
2-[2-[bis(prop-2-enyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61328855
2-[2-(dibutylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61329439
2-[2-(cyclopentyloxyamino)-2-oxoethoxy]acetic acid
CID 83228998
2-(2-hydroxyprop-2-enoxy)acetic acid
CID 59294122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid (CID 87676961) is 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid is NC(=S)NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid?
The InChIKey is JMBCSFHTDYPIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4S/c6-5(12)7-3(8)1-11-2-4(9)10/h1-2H2,(H,9,10)(H3,6,7,8,12).
What are the key properties of 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid?
2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid has a molecular weight of 192.20 g/mol, XLogP of -1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbamothioylamino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 87676961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).