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

C8H17Cl2N5S2 — CID 21313920

IUPACmethyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride
SMILESC/N=C(/NCCSCc1ncn[nH]1)SC.Cl.Cl
InChIInChI=1S/C8H15N5S2.2ClH/c1-9-8(14-2)10-3-4-15-5-7-11-6-12-13-7;;/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13);2*1H
InChIKeyPOQFCDGCQPDHDL-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.82
Rot. Bonds5

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

methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride (PubChem CID 21313920) has the molecular formula C8H17Cl2N5S2 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride.

Molecular Properties

Compound Namemethyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride
PubChem CID21313920
Molecular FormulaC8H17Cl2N5S2
Molecular Weight318.30 g/mol
Exact Mass317.03
IUPAC Namemethyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride
SMILESC/N=C(/NCCSCc1ncn[nH]1)SC.Cl.Cl
InChIInChI=1S/C8H15N5S2.2ClH/c1-9-8(14-2)10-3-4-15-5-7-11-6-12-13-7;;/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13);2*1H
InChIKeyPOQFCDGCQPDHDL-UHFFFAOYSA-N
XLogP1.82
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.82
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'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride?
The IUPAC name of methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride (CID 21313920) is methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride.
What is the SMILES notation for methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride?
The canonical SMILES for methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride is C/N=C(/NCCSCc1ncn[nH]1)SC.Cl.Cl.
What is the InChIKey of methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride?
The InChIKey is POQFCDGCQPDHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S2.2ClH/c1-9-8(14-2)10-3-4-15-5-7-11-6-12-13-7;;/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13);2*1H.
What are the key properties of methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride?
methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride has a molecular weight of 318.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride is sourced from PubChem (CID 21313920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).