prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate

C6H12N4S — CID 173402457

IUPACprop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate
SMILES[H]/N=C(\SCC=C)N(C)/C(N)=N/[H]
InChIInChI=1S/C6H12N4S/c1-3-4-11-6(9)10(2)5(7)8/h3,9H,1,4H2,2H3,(H3,7,8)/b9-6-
InChIKeySNQHSWODRZQKLI-TWGQIWQCSA-N
MW172.26 g/mol
LogP0.67
Rot. Bonds2

About prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate

prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate (PubChem CID 173402457) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate
PubChem CID173402457
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Nameprop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate
SMILES[H]/N=C(\SCC=C)N(C)/C(N)=N/[H]
InChIInChI=1S/C6H12N4S/c1-3-4-11-6(9)10(2)5(7)8/h3,9H,1,4H2,2H3,(H3,7,8)/b9-6-
InChIKeySNQHSWODRZQKLI-TWGQIWQCSA-N
XLogP0.67
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate?
The IUPAC name of prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate (CID 173402457) is prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate.
What is the SMILES notation for prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate?
The canonical SMILES for prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate is [H]/N=C(\SCC=C)N(C)/C(N)=N/[H].
What is the InChIKey of prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate?
The InChIKey is SNQHSWODRZQKLI-TWGQIWQCSA-N. The full InChI is InChI=1S/C6H12N4S/c1-3-4-11-6(9)10(2)5(7)8/h3,9H,1,4H2,2H3,(H3,7,8)/b9-6-.
What are the key properties of prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate?
prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate has a molecular weight of 172.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate is sourced from PubChem (CID 173402457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).