carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid

C4H8N2O4S2 — CID 88510023

IUPACcarbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid
SMILESNC(=O)S.O=C(O)CNC(=O)S
InChIInChI=1S/C3H5NO3S.CH3NOS/c5-2(6)1-4-3(7)8;2-1(3)4/h1H2,(H,5,6)(H2,4,7,8);(H3,2,3,4)
InChIKeyMWJUYXNWGBOUGK-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.29
Rot. Bonds2

About carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid

carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid (PubChem CID 88510023) has the molecular formula C4H8N2O4S2 and a molecular weight of 212.25 g/mol. Its IUPAC name is carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid.

Molecular Properties

Compound Namecarbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid
PubChem CID88510023
Molecular FormulaC4H8N2O4S2
Molecular Weight212.25 g/mol
Exact Mass211.99
IUPAC Namecarbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid
SMILESNC(=O)S.O=C(O)CNC(=O)S
InChIInChI=1S/C3H5NO3S.CH3NOS/c5-2(6)1-4-3(7)8;2-1(3)4/h1H2,(H,5,6)(H2,4,7,8);(H3,2,3,4)
InChIKeyMWJUYXNWGBOUGK-UHFFFAOYSA-N
XLogP-0.29
TPSA109.49 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(carbamoylamino)acetic acid
CID 87288569
2-(oxamoylamino)acetic acid
CID 55281663
carbamothioic S-acid;methylaminomethylcarbamothioic S-acid
CID 175226561
azane;2-(dithiocarboxyamino)acetic acid
CID 15548800
carbamothioic S-acid;ethylcarbamothioic S-acid;trihydrate
CID 173162931
acetamide;2-acetamidoacetic acid;acetic acid
CID 172851562
carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid
CID 87956229
sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride
CID 175348112
2-(carbamoylcarbamothioylamino)acetic acid
CID 21133377
bis(2-aminoacetic acid);2-[(2-sulfanylacetyl)amino]acetic acid
CID 22493014
3-amino-2-(carboxymethylamino)-2-methyl-3-oxopropanoic acid
CID 21119706
2-[[2-[[2-(1-aminoethenylamino)acetyl]amino]acetyl]amino]acetic acid
CID 144959900

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid?
The IUPAC name of carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid (CID 88510023) is carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid.
What is the SMILES notation for carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid?
The canonical SMILES for carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid is NC(=O)S.O=C(O)CNC(=O)S.
What is the InChIKey of carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid?
The InChIKey is MWJUYXNWGBOUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO3S.CH3NOS/c5-2(6)1-4-3(7)8;2-1(3)4/h1H2,(H,5,6)(H2,4,7,8);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid?
carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid has a molecular weight of 212.25 g/mol, XLogP of -0.29, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid is sourced from PubChem (CID 88510023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).