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

C14H22N6S3 — CID 13499375

IUPAC1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCSCc1nccs1
InChIInChI=1S/C14H22N6S3/c1-11-12(20-10-19-11)8-21-5-2-17-14(15)18-3-6-22-9-13-16-4-7-23-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,19,20)(H3,15,17,18)
InChIKeyLEAYJBKAPNKTOJ-UHFFFAOYSA-N
MW370.57 g/mol
LogP2.25
Rot. Bonds10

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

1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 13499375) has the molecular formula C14H22N6S3 and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID13499375
Molecular FormulaC14H22N6S3
Molecular Weight370.57 g/mol
Exact Mass370.11
IUPAC Name1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCSCc1nccs1
InChIInChI=1S/C14H22N6S3/c1-11-12(20-10-19-11)8-21-5-2-17-14(15)18-3-6-22-9-13-16-4-7-23-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,19,20)(H3,15,17,18)
InChIKeyLEAYJBKAPNKTOJ-UHFFFAOYSA-N
XLogP2.25
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 13499375) is 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is Cc1[nH]cnc1CSCCN/C(N)=N/CCSCc1nccs1.
What is the InChIKey of 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is LEAYJBKAPNKTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S3/c1-11-12(20-10-19-11)8-21-5-2-17-14(15)18-3-6-22-9-13-16-4-7-23-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,19,20)(H3,15,17,18).
What are the key properties of 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 370.57 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 13499375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).