methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride

C15H26Cl3N5S4 — CID 21313948

IUPACmethyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride
SMILESCS/C(=N\CCSCc1nccs1)NCCSCc1nc[nH]c1C.Cl.Cl.Cl
InChIInChI=1S/C15H23N5S4.3ClH/c1-12-13(20-11-19-12)9-22-6-3-17-15(21-2)18-4-7-23-10-14-16-5-8-24-14;;;/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,18)(H,19,20);3*1H
InChIKeyDNCKAWRNXKPVMY-UHFFFAOYSA-N
MW511.04 g/mol
LogP4.92
Rot. Bonds10

About methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride

methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride (PubChem CID 21313948) has the molecular formula C15H26Cl3N5S4 and a molecular weight of 511.04 g/mol. Its IUPAC name is methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride.

Molecular Properties

Compound Namemethyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride
PubChem CID21313948
Molecular FormulaC15H26Cl3N5S4
Molecular Weight511.04 g/mol
Exact Mass509.01
IUPAC Namemethyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride
SMILESCS/C(=N\CCSCc1nccs1)NCCSCc1nc[nH]c1C.Cl.Cl.Cl
InChIInChI=1S/C15H23N5S4.3ClH/c1-12-13(20-11-19-12)9-22-6-3-17-15(21-2)18-4-7-23-10-14-16-5-8-24-14;;;/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,18)(H,19,20);3*1H
InChIKeyDNCKAWRNXKPVMY-UHFFFAOYSA-N
XLogP4.92
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.04
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'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-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride?
The IUPAC name of methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride (CID 21313948) is methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride.
What is the SMILES notation for methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride?
The canonical SMILES for methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride is CS/C(=N\CCSCc1nccs1)NCCSCc1nc[nH]c1C.Cl.Cl.Cl.
What is the InChIKey of methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride?
The InChIKey is DNCKAWRNXKPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S4.3ClH/c1-12-13(20-11-19-12)9-22-6-3-17-15(21-2)18-4-7-23-10-14-16-5-8-24-14;;;/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,18)(H,19,20);3*1H.
What are the key properties of methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride?
methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride has a molecular weight of 511.04 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]carbamimidothioate;trihydrochloride is sourced from PubChem (CID 21313948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).