methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate

C8H14N4S2 — CID 20509957

IUPACmethyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1cnc[nH]1
InChIInChI=1S/C8H14N4S2/c1-13-8(9)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H2,9,11)(H,10,12)
InChIKeyUVDGOSXJWRHULP-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.32
Rot. Bonds5

About methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate

methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate (PubChem CID 20509957) has the molecular formula C8H14N4S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate
PubChem CID20509957
Molecular FormulaC8H14N4S2
Molecular Weight230.36 g/mol
Exact Mass230.07
IUPAC Namemethyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1cnc[nH]1
InChIInChI=1S/C8H14N4S2/c1-13-8(9)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H2,9,11)(H,10,12)
InChIKeyUVDGOSXJWRHULP-UHFFFAOYSA-N
XLogP1.32
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
The IUPAC name of methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate (CID 20509957) is methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
The canonical SMILES for methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate is CS/C(N)=N\CCSCc1cnc[nH]1.
What is the InChIKey of methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
The InChIKey is UVDGOSXJWRHULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S2/c1-13-8(9)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H2,9,11)(H,10,12).
What are the key properties of methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate has a molecular weight of 230.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate is sourced from PubChem (CID 20509957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).