methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate

C7H13N5S2 — CID 20509954

IUPACmethyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1ncn[nH]1
InChIInChI=1S/C7H13N5S2/c1-13-7(8)9-2-3-14-4-6-10-5-11-12-6/h5H,2-4H2,1H3,(H2,8,9)(H,10,11,12)
InChIKeyUBMXYWKMAWGQHK-UHFFFAOYSA-N
MW231.35 g/mol
LogP0.72
Rot. Bonds5

About methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate

methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate (PubChem CID 20509954) has the molecular formula C7H13N5S2 and a molecular weight of 231.35 g/mol. Its IUPAC name is methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate
PubChem CID20509954
Molecular FormulaC7H13N5S2
Molecular Weight231.35 g/mol
Exact Mass231.06
IUPAC Namemethyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1ncn[nH]1
InChIInChI=1S/C7H13N5S2/c1-13-7(8)9-2-3-14-4-6-10-5-11-12-6/h5H,2-4H2,1H3,(H2,8,9)(H,10,11,12)
InChIKeyUBMXYWKMAWGQHK-UHFFFAOYSA-N
XLogP0.72
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
The IUPAC name of methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate (CID 20509954) is methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
The canonical SMILES for methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate is CS/C(N)=N\CCSCc1ncn[nH]1.
What is the InChIKey of methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
The InChIKey is UBMXYWKMAWGQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S2/c1-13-7(8)9-2-3-14-4-6-10-5-11-12-6/h5H,2-4H2,1H3,(H2,8,9)(H,10,11,12).
What are the key properties of methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate?
methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate has a molecular weight of 231.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate is sourced from PubChem (CID 20509954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).