2-carbamothioyloxypropanedioic acid

C4H5NO5S — CID 174974553

IUPAC2-carbamothioyloxypropanedioic acid
SMILESNC(=S)OC(C(=O)O)C(=O)O
InChIInChI=1S/C4H5NO5S/c5-4(11)10-1(2(6)7)3(8)9/h1H,(H2,5,11)(H,6,7)(H,8,9)
InChIKeyFKIRVBCJUGEHCR-UHFFFAOYSA-N
MW179.15 g/mol
LogP-1.22
Rot. Bonds3

About 2-carbamothioyloxypropanedioic acid

2-carbamothioyloxypropanedioic acid (PubChem CID 174974553) has the molecular formula C4H5NO5S and a molecular weight of 179.15 g/mol. Its IUPAC name is 2-carbamothioyloxypropanedioic acid.

Molecular Properties

Compound Name2-carbamothioyloxypropanedioic acid
PubChem CID174974553
Molecular FormulaC4H5NO5S
Molecular Weight179.15 g/mol
Exact Mass178.99
IUPAC Name2-carbamothioyloxypropanedioic acid
SMILESNC(=S)OC(C(=O)O)C(=O)O
InChIInChI=1S/C4H5NO5S/c5-4(11)10-1(2(6)7)3(8)9/h1H,(H2,5,11)(H,6,7)(H,8,9)
InChIKeyFKIRVBCJUGEHCR-UHFFFAOYSA-N
XLogP-1.22
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methoxy-3-oxopropanoic acid
CID 19373134
carbamothioyloxycarbamic acid
CID 54195747
tetrasodium;2-(2-amino-3-carboxypropanoyl)oxypropanedioic acid;hydride
CID 173055848
3-amino-2-carbamothioyl-3-oxopropanoic acid
CID 130770125
tetrasodium;tetrakis(2-[(4S)-4-amino-4-carboxybutanoyl]oxypropanedioic acid);hydride
CID 172999198
thiourea;urea
CID 22007323
3-amino-3-imino-2-methoxypropanoic acid
CID 87737958
ruthenium;urea
CID 161030938
O-(1-chloropropyl) carbamothioate
CID 175179302
2,2-dihydroperoxyacetic acid
CID 87481618
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethoxy]propanoic acid
CID 118658592
2-(carbamothioylamino)propanoic acid;hydrochloride
CID 141048433

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyloxypropanedioic acid?
The IUPAC name of 2-carbamothioyloxypropanedioic acid (CID 174974553) is 2-carbamothioyloxypropanedioic acid.
What is the SMILES notation for 2-carbamothioyloxypropanedioic acid?
The canonical SMILES for 2-carbamothioyloxypropanedioic acid is NC(=S)OC(C(=O)O)C(=O)O.
What is the InChIKey of 2-carbamothioyloxypropanedioic acid?
The InChIKey is FKIRVBCJUGEHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO5S/c5-4(11)10-1(2(6)7)3(8)9/h1H,(H2,5,11)(H,6,7)(H,8,9).
What are the key properties of 2-carbamothioyloxypropanedioic acid?
2-carbamothioyloxypropanedioic acid has a molecular weight of 179.15 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyloxypropanedioic acid is sourced from PubChem (CID 174974553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).