methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate

C7H13N3OS — CID 6844320

IUPACmethyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate
SMILESCS/C(N)=N/NC(C)=CC(C)=O
InChIInChI=1S/C7H13N3OS/c1-5(4-6(2)11)9-10-7(8)12-3/h4,9H,1-3H3,(H2,8,10)
InChIKeyZWZJMKKKUVTOTB-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.66
Rot. Bonds3

About methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate

methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate (PubChem CID 6844320) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate
PubChem CID6844320
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Namemethyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate
SMILESCS/C(N)=N/NC(C)=CC(C)=O
InChIInChI=1S/C7H13N3OS/c1-5(4-6(2)11)9-10-7(8)12-3/h4,9H,1-3H3,(H2,8,10)
InChIKeyZWZJMKKKUVTOTB-UHFFFAOYSA-N
XLogP0.66
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate?
The IUPAC name of methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate (CID 6844320) is methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate.
What is the SMILES notation for methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate?
The canonical SMILES for methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate is CS/C(N)=N/NC(C)=CC(C)=O.
What is the InChIKey of methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate?
The InChIKey is ZWZJMKKKUVTOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-5(4-6(2)11)9-10-7(8)12-3/h4,9H,1-3H3,(H2,8,10).
What are the key properties of methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate?
methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate has a molecular weight of 187.27 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-oxopent-2-en-2-ylamino)carbamimidothioate is sourced from PubChem (CID 6844320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).