3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C17H24N6O4S2 — CID 109423246

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N6O4S2/c1-4-18-17(22(3)11-14-12-28-13(2)21-14)19-8-9-20-29(26,27)16-7-5-6-15(10-16)23(24)25/h5-7,10,12,20H,4,8-9,11H2,1-3H3,(H,18,19)
InChIKeyWKGICCILQYXVOR-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.74
Rot. Bonds9

About 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 109423246) has the molecular formula C17H24N6O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
PubChem CID109423246
Molecular FormulaC17H24N6O4S2
Molecular Weight440.55 g/mol
Exact Mass440.13
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H24N6O4S2/c1-4-18-17(22(3)11-14-12-28-13(2)21-14)19-8-9-20-29(26,27)16-7-5-6-15(10-16)23(24)25/h5-7,10,12,20H,4,8-9,11H2,1-3H3,(H,18,19)
InChIKeyWKGICCILQYXVOR-UHFFFAOYSA-N
XLogP1.74
TPSA129.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 109423246) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is WKGICCILQYXVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S2/c1-4-18-17(22(3)11-14-12-28-13(2)21-14)19-8-9-20-29(26,27)16-7-5-6-15(10-16)23(24)25/h5-7,10,12,20H,4,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 440.55 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 109423246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).