2-[acetyl(methyl)amino]ethyl carbamimidothioate

C6H13N3OS — CID 5052947

IUPAC2-[acetyl(methyl)amino]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCN(C)C(C)=O
InChIInChI=1S/C6H13N3OS/c1-5(10)9(2)3-4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8)
InChIKeyPZNWVBGIHYSKQI-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.09
Rot. Bonds3

About 2-[acetyl(methyl)amino]ethyl carbamimidothioate

2-[acetyl(methyl)amino]ethyl carbamimidothioate (PubChem CID 5052947) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]ethyl carbamimidothioate
PubChem CID5052947
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name2-[acetyl(methyl)amino]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCN(C)C(C)=O
InChIInChI=1S/C6H13N3OS/c1-5(10)9(2)3-4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8)
InChIKeyPZNWVBGIHYSKQI-UHFFFAOYSA-N
XLogP0.09
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]ethyl carbamimidothioate?
The IUPAC name of 2-[acetyl(methyl)amino]ethyl carbamimidothioate (CID 5052947) is 2-[acetyl(methyl)amino]ethyl carbamimidothioate.
What is the SMILES notation for 2-[acetyl(methyl)amino]ethyl carbamimidothioate?
The canonical SMILES for 2-[acetyl(methyl)amino]ethyl carbamimidothioate is [H]/N=C(\N)SCCN(C)C(C)=O.
What is the InChIKey of 2-[acetyl(methyl)amino]ethyl carbamimidothioate?
The InChIKey is PZNWVBGIHYSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-5(10)9(2)3-4-11-6(7)8/h3-4H2,1-2H3,(H3,7,8).
What are the key properties of 2-[acetyl(methyl)amino]ethyl carbamimidothioate?
2-[acetyl(methyl)amino]ethyl carbamimidothioate has a molecular weight of 175.26 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]ethyl carbamimidothioate is sourced from PubChem (CID 5052947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).