2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine

C16H22N6O2S — CID 14601069

IUPAC2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCSCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N6O2S/c17-16(19-6-2-4-14-10-18-12-21-14)20-7-8-25-11-13-3-1-5-15(9-13)22(23)24/h1,3,5,9-10,12H,2,4,6-8,11H2,(H,18,21)(H3,17,19,20)
InChIKeyXVCUZBDVBOIQQY-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.09
Rot. Bonds10

About 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine

2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine (PubChem CID 14601069) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine
PubChem CID14601069
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCSCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N6O2S/c17-16(19-6-2-4-14-10-18-12-21-14)20-7-8-25-11-13-3-1-5-15(9-13)22(23)24/h1,3,5,9-10,12H,2,4,6-8,11H2,(H,18,21)(H3,17,19,20)
InChIKeyXVCUZBDVBOIQQY-UHFFFAOYSA-N
XLogP2.09
TPSA122.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.09
H-Bond Donors ≤ 53
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 13499361
1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014658
2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14244921
1-[3-(3-fluorophenyl)-3-(4-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014654
2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)
CID 175148271
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine
CID 57078596
2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine
CID 54247865
1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387
2,5-dimethyl-N-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]furan-3-carboxamide
CID 141483910
N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954321
1,3-diethyl-2-[2-(3-nitrophenyl)ethyl]guanidine;hydroiodide
CID 86781282

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine (CID 14601069) is 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCSCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is XVCUZBDVBOIQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c17-16(19-6-2-4-14-10-18-12-21-14)20-7-8-25-11-13-3-1-5-15(9-13)22(23)24/h1,3,5,9-10,12H,2,4,6-8,11H2,(H,18,21)(H3,17,19,20).
What are the key properties of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine?
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 362.46 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 14601069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).