(1-amino-1-oxobutan-2-yl) carbamimidothioate

C5H11N3OS — CID 65211982

IUPAC(1-amino-1-oxobutan-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC(CC)C(N)=O
InChIInChI=1S/C5H11N3OS/c1-2-3(4(6)9)10-5(7)8/h3H,2H2,1H3,(H2,6,9)(H3,7,8)
InChIKeyFWRVNBDPIHPYDE-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.12
Rot. Bonds3

About (1-amino-1-oxobutan-2-yl) carbamimidothioate

(1-amino-1-oxobutan-2-yl) carbamimidothioate (PubChem CID 65211982) has the molecular formula C5H11N3OS and a molecular weight of 161.23 g/mol. Its IUPAC name is (1-amino-1-oxobutan-2-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-amino-1-oxobutan-2-yl) carbamimidothioate
PubChem CID65211982
Molecular FormulaC5H11N3OS
Molecular Weight161.23 g/mol
Exact Mass161.06
IUPAC Name(1-amino-1-oxobutan-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC(CC)C(N)=O
InChIInChI=1S/C5H11N3OS/c1-2-3(4(6)9)10-5(7)8/h3H,2H2,1H3,(H2,6,9)(H3,7,8)
InChIKeyFWRVNBDPIHPYDE-UHFFFAOYSA-N
XLogP-0.12
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1-amino-1-oxobutan-2-yl)disulfanyl]butanamide
CID 87477229
1-hydroxyethyl carbamimidothioate
CID 19790650
2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
CID 105353104
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride
CID 131862948
[1-(cyclopropylamino)-1-oxopropan-2-yl] carbamimidothioate
CID 65212338
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
(1-amino-1-oxopropan-2-yl) ethanimidothioate
CID 87476191
2-(2-methylbutylsulfanyl)butanimidamide
CID 107750310
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
CID 107786081
diethylamino carbamimidothioate
CID 150672917
[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
CID 65212140

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxobutan-2-yl) carbamimidothioate?
The IUPAC name of (1-amino-1-oxobutan-2-yl) carbamimidothioate (CID 65211982) is (1-amino-1-oxobutan-2-yl) carbamimidothioate.
What is the SMILES notation for (1-amino-1-oxobutan-2-yl) carbamimidothioate?
The canonical SMILES for (1-amino-1-oxobutan-2-yl) carbamimidothioate is [H]/N=C(\N)SC(CC)C(N)=O.
What is the InChIKey of (1-amino-1-oxobutan-2-yl) carbamimidothioate?
The InChIKey is FWRVNBDPIHPYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3OS/c1-2-3(4(6)9)10-5(7)8/h3H,2H2,1H3,(H2,6,9)(H3,7,8).
What are the key properties of (1-amino-1-oxobutan-2-yl) carbamimidothioate?
(1-amino-1-oxobutan-2-yl) carbamimidothioate has a molecular weight of 161.23 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobutan-2-yl) carbamimidothioate is sourced from PubChem (CID 65211982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).