ethyl N'-(2-acetamidoethyl)carbamimidothioate

C7H15N3OS — CID 45119383

IUPACethyl N'-(2-acetamidoethyl)carbamimidothioate
SMILESCCS/C(N)=N\CCNC(C)=O
InChIInChI=1S/C7H15N3OS/c1-3-12-7(8)10-5-4-9-6(2)11/h3-5H2,1-2H3,(H2,8,10)(H,9,11)
InChIKeyZNRGETFNXBKVDZ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.19
Rot. Bonds4

About ethyl N'-(2-acetamidoethyl)carbamimidothioate

ethyl N'-(2-acetamidoethyl)carbamimidothioate (PubChem CID 45119383) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is ethyl N'-(2-acetamidoethyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(2-acetamidoethyl)carbamimidothioate
PubChem CID45119383
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Nameethyl N'-(2-acetamidoethyl)carbamimidothioate
SMILESCCS/C(N)=N\CCNC(C)=O
InChIInChI=1S/C7H15N3OS/c1-3-12-7(8)10-5-4-9-6(2)11/h3-5H2,1-2H3,(H2,8,10)(H,9,11)
InChIKeyZNRGETFNXBKVDZ-UHFFFAOYSA-N
XLogP0.19
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-(2-acetamidoethyl)carbamimidothioate?
The IUPAC name of ethyl N'-(2-acetamidoethyl)carbamimidothioate (CID 45119383) is ethyl N'-(2-acetamidoethyl)carbamimidothioate.
What is the SMILES notation for ethyl N'-(2-acetamidoethyl)carbamimidothioate?
The canonical SMILES for ethyl N'-(2-acetamidoethyl)carbamimidothioate is CCS/C(N)=N\CCNC(C)=O.
What is the InChIKey of ethyl N'-(2-acetamidoethyl)carbamimidothioate?
The InChIKey is ZNRGETFNXBKVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-3-12-7(8)10-5-4-9-6(2)11/h3-5H2,1-2H3,(H2,8,10)(H,9,11).
What are the key properties of ethyl N'-(2-acetamidoethyl)carbamimidothioate?
ethyl N'-(2-acetamidoethyl)carbamimidothioate has a molecular weight of 189.28 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(2-acetamidoethyl)carbamimidothioate is sourced from PubChem (CID 45119383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).