2-(carbamoylcarbamothioylamino)acetic acid

C4H7N3O3S — CID 21133377

IUPAC2-(carbamoylcarbamothioylamino)acetic acid
SMILESNC(=O)NC(=S)NCC(=O)O
InChIInChI=1S/C4H7N3O3S/c5-3(10)7-4(11)6-1-2(8)9/h1H2,(H,8,9)(H4,5,6,7,10,11)
InChIKeyLCDIWGXWGAIMAY-UHFFFAOYSA-N
MW177.19 g/mol
LogP-1.39
Rot. Bonds2

About 2-(carbamoylcarbamothioylamino)acetic acid

2-(carbamoylcarbamothioylamino)acetic acid (PubChem CID 21133377) has the molecular formula C4H7N3O3S and a molecular weight of 177.19 g/mol. Its IUPAC name is 2-(carbamoylcarbamothioylamino)acetic acid.

Molecular Properties

Compound Name2-(carbamoylcarbamothioylamino)acetic acid
PubChem CID21133377
Molecular FormulaC4H7N3O3S
Molecular Weight177.19 g/mol
Exact Mass177.02
IUPAC Name2-(carbamoylcarbamothioylamino)acetic acid
SMILESNC(=O)NC(=S)NCC(=O)O
InChIInChI=1S/C4H7N3O3S/c5-3(10)7-4(11)6-1-2(8)9/h1H2,(H,8,9)(H4,5,6,7,10,11)
InChIKeyLCDIWGXWGAIMAY-UHFFFAOYSA-N
XLogP-1.39
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxymethylcarbamothioylamino)acetic acid
CID 22218994
2-(carbamoylamino)acetic acid
CID 87288569
2-(oxamoylamino)acetic acid
CID 55281663
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
(4-phenylphenyl)methylcarbamothioylurea
CID 175709180
2-aminoacetic acid;2-(ethanethioylamino)acetic acid
CID 174585763
carbamothioic S-acid;2-(sulfanylcarbonylamino)acetic acid
CID 88510023
azane;2-(dithiocarboxyamino)acetic acid
CID 15548800
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
carbamoylurea;copper;thiourea
CID 175029091
3-(carbamoylamino)-3-oxopropanoic acid
CID 10290858
acetamide;2-acetamidoacetic acid;acetic acid
CID 172851562

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylcarbamothioylamino)acetic acid?
The IUPAC name of 2-(carbamoylcarbamothioylamino)acetic acid (CID 21133377) is 2-(carbamoylcarbamothioylamino)acetic acid.
What is the SMILES notation for 2-(carbamoylcarbamothioylamino)acetic acid?
The canonical SMILES for 2-(carbamoylcarbamothioylamino)acetic acid is NC(=O)NC(=S)NCC(=O)O.
What is the InChIKey of 2-(carbamoylcarbamothioylamino)acetic acid?
The InChIKey is LCDIWGXWGAIMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O3S/c5-3(10)7-4(11)6-1-2(8)9/h1H2,(H,8,9)(H4,5,6,7,10,11).
What are the key properties of 2-(carbamoylcarbamothioylamino)acetic acid?
2-(carbamoylcarbamothioylamino)acetic acid has a molecular weight of 177.19 g/mol, XLogP of -1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylcarbamothioylamino)acetic acid is sourced from PubChem (CID 21133377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).