[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate

C8H11N3O2S — CID 60641878

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCc1ccco1
InChIInChI=1S/C8H11N3O2S/c9-8(10)14-5-7(12)11-4-6-2-1-3-13-6/h1-3H,4-5H2,(H3,9,10)(H,11,12)
InChIKeyGOOXJBCEZKPFRE-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.52
Rot. Bonds4

About [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate

[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate (PubChem CID 60641878) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate
PubChem CID60641878
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCc1ccco1
InChIInChI=1S/C8H11N3O2S/c9-8(10)14-5-7(12)11-4-6-2-1-3-13-6/h1-3H,4-5H2,(H3,9,10)(H,11,12)
InChIKeyGOOXJBCEZKPFRE-UHFFFAOYSA-N
XLogP0.52
TPSA92.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-N-(furan-2-ylmethyl)acetamide
CID 7130773
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9458143
(3Z)-3-amino-N-(furan-2-ylmethyl)-3-hydroxyiminopropanamide
CID 16772157
2-(2,3-dihydroxypropylsulfanyl)-N-(furan-2-ylmethyl)acetamide
CID 79683092
N-(furan-2-ylmethyl)-2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanylacetamide
CID 96537321
N-(furan-2-ylmethyl)-3-hydroxypropanamide
CID 82111306
2-[(3-amino-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43300547
2-(3-aminophenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 79133329
N-(furan-2-ylmethyl)-2-pyrrol-1-ylacetamide
CID 110688542
N-(furan-2-ylmethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 31182177
2-(azetidin-3-ylmethylsulfanyl)-N-(furan-2-ylmethyl)acetamide
CID 66288226

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate (CID 60641878) is [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate?
The InChIKey is GOOXJBCEZKPFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c9-8(10)14-5-7(12)11-4-6-2-1-3-13-6/h1-3H,4-5H2,(H3,9,10)(H,11,12).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate has a molecular weight of 213.26 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60641878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).