2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride

C14H26Cl3N7S — CID 3068226

IUPAC2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCCn1ccnc1.Cl.Cl.Cl
InChIInChI=1S/C14H23N7S.3ClH/c1-12-13(20-10-19-12)9-22-8-5-18-14(15)17-3-2-6-21-7-4-16-11-21;;;/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,20)(H3,15,17,18);3*1H
InChIKeyPVKKINGYZUPNRF-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.41
Rot. Bonds9

About 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride

2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride (PubChem CID 3068226) has the molecular formula C14H26Cl3N7S and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
PubChem CID3068226
Molecular FormulaC14H26Cl3N7S
Molecular Weight430.84 g/mol
Exact Mass429.10
IUPAC Name2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
SMILESCc1[nH]cnc1CSCCN/C(N)=N/CCCn1ccnc1.Cl.Cl.Cl
InChIInChI=1S/C14H23N7S.3ClH/c1-12-13(20-10-19-12)9-22-8-5-18-14(15)17-3-2-6-21-7-4-16-11-21;;;/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,20)(H3,15,17,18);3*1H
InChIKeyPVKKINGYZUPNRF-UHFFFAOYSA-N
XLogP2.41
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.41
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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Related Compounds

2-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)guanidine
CID 110913907
2-butyl-1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88795028
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111023429
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54003257
2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 20508668
1-(3-imidazol-1-ylpropyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912123
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-(2,2,2-trifluoroethyl)ethanimidamide
CID 54134502
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride (CID 3068226) is 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride is Cc1[nH]cnc1CSCCN/C(N)=N/CCCn1ccnc1.Cl.Cl.Cl.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
The InChIKey is PVKKINGYZUPNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7S.3ClH/c1-12-13(20-10-19-12)9-22-8-5-18-14(15)17-3-2-6-21-7-4-16-11-21;;;/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,20)(H3,15,17,18);3*1H.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride?
2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride has a molecular weight of 430.84 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride is sourced from PubChem (CID 3068226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).