ethyl N'-methyl-N-(methylamino)carbamimidothioate

C5H13N3S — CID 122522751

IUPACethyl N'-methyl-N-(methylamino)carbamimidothioate
SMILESCCS/C(=N\C)NNC
InChIInChI=1S/C5H13N3S/c1-4-9-5(6-2)8-7-3/h7H,4H2,1-3H3,(H,6,8)
InChIKeyXOEWMNWONMRCPQ-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.45
Rot. Bonds2

About ethyl N'-methyl-N-(methylamino)carbamimidothioate

ethyl N'-methyl-N-(methylamino)carbamimidothioate (PubChem CID 122522751) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is ethyl N'-methyl-N-(methylamino)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-methyl-N-(methylamino)carbamimidothioate
PubChem CID122522751
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Nameethyl N'-methyl-N-(methylamino)carbamimidothioate
SMILESCCS/C(=N\C)NNC
InChIInChI=1S/C5H13N3S/c1-4-9-5(6-2)8-7-3/h7H,4H2,1-3H3,(H,6,8)
InChIKeyXOEWMNWONMRCPQ-UHFFFAOYSA-N
XLogP0.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.45
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-methyl-N-(methylamino)carbamimidothioate?
The IUPAC name of ethyl N'-methyl-N-(methylamino)carbamimidothioate (CID 122522751) is ethyl N'-methyl-N-(methylamino)carbamimidothioate.
What is the SMILES notation for ethyl N'-methyl-N-(methylamino)carbamimidothioate?
The canonical SMILES for ethyl N'-methyl-N-(methylamino)carbamimidothioate is CCS/C(=N\C)NNC.
What is the InChIKey of ethyl N'-methyl-N-(methylamino)carbamimidothioate?
The InChIKey is XOEWMNWONMRCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-4-9-5(6-2)8-7-3/h7H,4H2,1-3H3,(H,6,8).
What are the key properties of ethyl N'-methyl-N-(methylamino)carbamimidothioate?
ethyl N'-methyl-N-(methylamino)carbamimidothioate has a molecular weight of 147.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-methyl-N-(methylamino)carbamimidothioate is sourced from PubChem (CID 122522751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).