[2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid

C9H17N3O2S — CID 174250562

IUPAC[2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid
SMILES[H]/N=C(\C)N1CCC(C(S)CNC(=O)O)C1
InChIInChI=1S/C9H17N3O2S/c1-6(10)12-3-2-7(5-12)8(15)4-11-9(13)14/h7-8,10-11,15H,2-5H2,1H3,(H,13,14)/b10-6+
InChIKeyBFZISFNSHDKWRF-UXBLZVDNSA-N
MW231.32 g/mol
LogP0.87
Rot. Bonds3

About [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid

[2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid (PubChem CID 174250562) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid.

Molecular Properties

Compound Name[2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid
PubChem CID174250562
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name[2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid
SMILES[H]/N=C(\C)N1CCC(C(S)CNC(=O)O)C1
InChIInChI=1S/C9H17N3O2S/c1-6(10)12-3-2-7(5-12)8(15)4-11-9(13)14/h7-8,10-11,15H,2-5H2,1H3,(H,13,14)/b10-6+
InChIKeyBFZISFNSHDKWRF-UXBLZVDNSA-N
XLogP0.87
TPSA76.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethanimidoylpiperidin-4-yl)-3-sulfanylpropanoic acid
CID 10308002
1-[(3R)-3-methylpyrrolidin-1-yl]ethanimine
CID 59072020
ethane;1-ethanimidoylpyrrolidin-3-ol
CID 145296457
4-methyl-5-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 113418247
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
CID 103833315
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanimine
CID 79936937
ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate
CID 139641019
(2S)-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
CID 103942890
2-hydroxy-4-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 107840959
ethyl 2-[(3-propan-2-ylpyrrolidine-1-carbonyl)amino]acetate
CID 112697824
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid?
The IUPAC name of [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid (CID 174250562) is [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid.
What is the SMILES notation for [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid?
The canonical SMILES for [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid is [H]/N=C(\C)N1CCC(C(S)CNC(=O)O)C1.
What is the InChIKey of [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid?
The InChIKey is BFZISFNSHDKWRF-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-6(10)12-3-2-7(5-12)8(15)4-11-9(13)14/h7-8,10-11,15H,2-5H2,1H3,(H,13,14)/b10-6+.
What are the key properties of [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid?
[2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid has a molecular weight of 231.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethanimidoylpyrrolidin-3-yl)-2-sulfanylethyl]carbamic acid is sourced from PubChem (CID 174250562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).