1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

C16H28N6O3S — CID 109439109

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCn1cc([N+](=O)[O-])cn1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H28N6O3S/c1-3-17-16(18-8-9-21-12-14(11-19-21)22(23)24)20-13-6-5-7-15(10-13)26(25)4-2/h11-13,15H,3-10H2,1-2H3,(H2,17,18,20)
InChIKeyWOARCUDKEJOZAY-UHFFFAOYSA-N
MW384.51 g/mol
LogP1.43
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (PubChem CID 109439109) has the molecular formula C16H28N6O3S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
PubChem CID109439109
Molecular FormulaC16H28N6O3S
Molecular Weight384.51 g/mol
Exact Mass384.19
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCn1cc([N+](=O)[O-])cn1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H28N6O3S/c1-3-17-16(18-8-9-21-12-14(11-19-21)22(23)24)20-13-6-5-7-15(10-13)26(25)4-2/h11-13,15H,3-10H2,1-2H3,(H2,17,18,20)
InChIKeyWOARCUDKEJOZAY-UHFFFAOYSA-N
XLogP1.43
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.43
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
CID 109437145
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109440867
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440999
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 109438587
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 109438516
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438636
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine (CID 109439109) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is CCN/C(=N\CCn1cc([N+](=O)[O-])cn1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
The InChIKey is WOARCUDKEJOZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O3S/c1-3-17-16(18-8-9-21-12-14(11-19-21)22(23)24)20-13-6-5-7-15(10-13)26(25)4-2/h11-13,15H,3-10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine has a molecular weight of 384.51 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-nitropyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 109439109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).