2-(carbamothioylamino)propanoic acid;hydrochloride

C4H9ClN2O2S — CID 141048433

IUPAC2-(carbamothioylamino)propanoic acid;hydrochloride
SMILESCC(NC(N)=S)C(=O)O.Cl
InChIInChI=1S/C4H8N2O2S.ClH/c1-2(3(7)8)6-4(5)9;/h2H,1H3,(H,7,8)(H3,5,6,9);1H
InChIKeyXOUPOYBDZLTTKO-UHFFFAOYSA-N
MW184.65 g/mol
LogP-0.29
Rot. Bonds2

About 2-(carbamothioylamino)propanoic acid;hydrochloride

2-(carbamothioylamino)propanoic acid;hydrochloride (PubChem CID 141048433) has the molecular formula C4H9ClN2O2S and a molecular weight of 184.65 g/mol. Its IUPAC name is 2-(carbamothioylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(carbamothioylamino)propanoic acid;hydrochloride
PubChem CID141048433
Molecular FormulaC4H9ClN2O2S
Molecular Weight184.65 g/mol
Exact Mass184.01
IUPAC Name2-(carbamothioylamino)propanoic acid;hydrochloride
SMILESCC(NC(N)=S)C(=O)O.Cl
InChIInChI=1S/C4H8N2O2S.ClH/c1-2(3(7)8)6-4(5)9;/h2H,1H3,(H,7,8)(H3,5,6,9);1H
InChIKeyXOUPOYBDZLTTKO-UHFFFAOYSA-N
XLogP-0.29
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.65
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
2-amino-1-(1-carboxyethylamino)prop-1-en-1-olate
CID 58797895
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
2-(carbamothioylamino)-N-propylpropanamide
CID 61476796
(2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid
CID 139195499
(2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride
CID 160795299
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]propanoic acid;dihydrochloride
CID 11949294
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]propanoic acid
CID 30111500
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 5478841

Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylamino)propanoic acid;hydrochloride?
The IUPAC name of 2-(carbamothioylamino)propanoic acid;hydrochloride (CID 141048433) is 2-(carbamothioylamino)propanoic acid;hydrochloride.
What is the SMILES notation for 2-(carbamothioylamino)propanoic acid;hydrochloride?
The canonical SMILES for 2-(carbamothioylamino)propanoic acid;hydrochloride is CC(NC(N)=S)C(=O)O.Cl.
What is the InChIKey of 2-(carbamothioylamino)propanoic acid;hydrochloride?
The InChIKey is XOUPOYBDZLTTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S.ClH/c1-2(3(7)8)6-4(5)9;/h2H,1H3,(H,7,8)(H3,5,6,9);1H.
What are the key properties of 2-(carbamothioylamino)propanoic acid;hydrochloride?
2-(carbamothioylamino)propanoic acid;hydrochloride has a molecular weight of 184.65 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 141048433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).