2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine

C16H22N6O2S — CID 22130668

IUPAC2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
SMILESCCn1c(CN=C(N)N)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N6O2S/c1-4-21-13(9-19-16(17)18)20-14(10(2)3)15(21)25-12-7-5-6-11(8-12)22(23)24/h5-8,10H,4,9H2,1-3H3,(H4,17,18,19)
InChIKeyYDHHBNOWYAWXJC-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.86
Rot. Bonds7

About 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine

2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine (PubChem CID 22130668) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
PubChem CID22130668
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine
SMILESCCn1c(CN=C(N)N)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H22N6O2S/c1-4-21-13(9-19-16(17)18)20-14(10(2)3)15(21)25-12-7-5-6-11(8-12)22(23)24/h5-8,10H,4,9H2,1-3H3,(H4,17,18,19)
InChIKeyYDHHBNOWYAWXJC-UHFFFAOYSA-N
XLogP2.86
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]-N-methylmethanamine
CID 54099823
N-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]acetamide
CID 22130357
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methoxy]ethanol
CID 54349710
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methanamine
CID 22130071
1-ethyl-2-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazole;2-methyloxaziridine-3-thione
CID 22130669
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
CID 22130140
3-[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67558753
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
CID 141034452
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
1-[4-(3-nitrophenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]ethanol
CID 22130284

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine?
The IUPAC name of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine (CID 22130668) is 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine is CCn1c(CN=C(N)N)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine?
The InChIKey is YDHHBNOWYAWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-4-21-13(9-19-16(17)18)20-14(10(2)3)15(21)25-12-7-5-6-11(8-12)22(23)24/h5-8,10H,4,9H2,1-3H3,(H4,17,18,19).
What are the key properties of 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine?
2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine has a molecular weight of 362.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 22130668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).