1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine

C14H22N6S2 — CID 13499363

IUPAC1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCCc1nccs1
InChIInChI=1S/C14H22N6S2/c1-11-12(20-10-19-11)9-21-7-5-18-14(15)17-4-2-3-13-16-6-8-22-13/h6,8,10H,2-5,7,9H2,1H3,(H,19,20)(H3,15,17,18)
InChIKeyCEYYVXQQJQEDJZ-UHFFFAOYSA-N
MW338.51 g/mol
LogP1.94
Rot. Bonds9

About 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine

1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 13499363) has the molecular formula C14H22N6S2 and a molecular weight of 338.51 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine
PubChem CID13499363
Molecular FormulaC14H22N6S2
Molecular Weight338.51 g/mol
Exact Mass338.13
IUPAC Name1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCCc1nccs1
InChIInChI=1S/C14H22N6S2/c1-11-12(20-10-19-11)9-21-7-5-18-14(15)17-4-2-3-13-16-6-8-22-13/h6,8,10H,2-5,7,9H2,1H3,(H,19,20)(H3,15,17,18)
InChIKeyCEYYVXQQJQEDJZ-UHFFFAOYSA-N
XLogP1.94
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine (CID 13499363) is 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine is Cc1[nH]cnc1CSCCN/C(N)=N/CCCc1nccs1.
What is the InChIKey of 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is CEYYVXQQJQEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S2/c1-11-12(20-10-19-11)9-21-7-5-18-14(15)17-4-2-3-13-16-6-8-22-13/h6,8,10H,2-5,7,9H2,1H3,(H,19,20)(H3,15,17,18).
What are the key properties of 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine?
1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 338.51 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[3-(1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 13499363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).