1-hydroxyethyl carbamimidothioate

C3H8N2OS — CID 19790650

IUPAC1-hydroxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)O
InChIInChI=1S/C3H8N2OS/c1-2(6)7-3(4)5/h2,6H,1H3,(H3,4,5)
InChIKeyPQLKXEQFLFSVCA-UHFFFAOYSA-N
MW120.18 g/mol
LogP-0.05
Rot. Bonds1

About 1-hydroxyethyl carbamimidothioate

1-hydroxyethyl carbamimidothioate (PubChem CID 19790650) has the molecular formula C3H8N2OS and a molecular weight of 120.18 g/mol. Its IUPAC name is 1-hydroxyethyl carbamimidothioate.

Molecular Properties

Compound Name1-hydroxyethyl carbamimidothioate
PubChem CID19790650
Molecular FormulaC3H8N2OS
Molecular Weight120.18 g/mol
Exact Mass120.04
IUPAC Name1-hydroxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)O
InChIInChI=1S/C3H8N2OS/c1-2(6)7-3(4)5/h2,6H,1H3,(H3,4,5)
InChIKeyPQLKXEQFLFSVCA-UHFFFAOYSA-N
XLogP-0.05
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride
CID 131862948
1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
CID 95914094
(1-amino-1-oxobutan-2-yl) carbamimidothioate
CID 65211982
4-carbamimidoylsulfanylpentyl carbamimidothioate;hydrobromide
CID 54611773
methanol;methyl carbamimidothioate
CID 174859349
[1-(cyclopropylamino)-1-oxopropan-2-yl] carbamimidothioate
CID 65212338
(2R)-2-hydroxypropanimidamide;hydrochloride
CID 42614222
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
propan-2-yloxymethyl carbamimidothioate
CID 55288893
1-(dibenzylamino)ethyl carbamimidothioate
CID 21119148
4-imino-3,5-dimethylhexan-2-ol
CID 158629570

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl carbamimidothioate?
The IUPAC name of 1-hydroxyethyl carbamimidothioate (CID 19790650) is 1-hydroxyethyl carbamimidothioate.
What is the SMILES notation for 1-hydroxyethyl carbamimidothioate?
The canonical SMILES for 1-hydroxyethyl carbamimidothioate is [H]/N=C(\N)SC(C)O.
What is the InChIKey of 1-hydroxyethyl carbamimidothioate?
The InChIKey is PQLKXEQFLFSVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2OS/c1-2(6)7-3(4)5/h2,6H,1H3,(H3,4,5).
What are the key properties of 1-hydroxyethyl carbamimidothioate?
1-hydroxyethyl carbamimidothioate has a molecular weight of 120.18 g/mol, XLogP of -0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl carbamimidothioate is sourced from PubChem (CID 19790650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).