N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide

C20H34N4O2S2 — CID 54080684

IUPACN-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILES[H]/N=C(\C[N+](=O)[O-])N(CCSCc1ccc(CN(C)C)s1)C1CCCCCCC1
InChIInChI=1S/C20H34N4O2S2/c1-22(2)14-18-10-11-19(28-18)16-27-13-12-23(20(21)15-24(25)26)17-8-6-4-3-5-7-9-17/h10-11,17,21H,3-9,12-16H2,1-2H3/b21-20+
InChIKeyMMWRNHYWYXZRAT-QZQOTICOSA-N
MW426.65 g/mol
LogP4.71
Rot. Bonds10

About N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide

N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide (PubChem CID 54080684) has the molecular formula C20H34N4O2S2 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
PubChem CID54080684
Molecular FormulaC20H34N4O2S2
Molecular Weight426.65 g/mol
Exact Mass426.21
IUPAC NameN-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILES[H]/N=C(\C[N+](=O)[O-])N(CCSCc1ccc(CN(C)C)s1)C1CCCCCCC1
InChIInChI=1S/C20H34N4O2S2/c1-22(2)14-18-10-11-19(28-18)16-27-13-12-23(20(21)15-24(25)26)17-8-6-4-3-5-7-9-17/h10-11,17,21H,3-9,12-16H2,1-2H3/b21-20+
InChIKeyMMWRNHYWYXZRAT-QZQOTICOSA-N
XLogP4.71
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-1-N'-cyclooctyl-1-N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 20473424
N-[2-[[5-(methylaminomethyl)thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine
CID 53736285
N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine
CID 53862263
N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide
CID 54009442
4-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 54117855
N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide
CID 54291285
N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide
CID 54317839
N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine
CID 54321345
N'-[2-[[5-(methylaminomethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57020200
N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57149166
N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
CID 57277066
N'-[2-[[5-[1-(ethylamino)ethyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57289950

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The IUPAC name of N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide (CID 54080684) is N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide.
What is the SMILES notation for N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The canonical SMILES for N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide is [H]/N=C(\C[N+](=O)[O-])N(CCSCc1ccc(CN(C)C)s1)C1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The InChIKey is MMWRNHYWYXZRAT-QZQOTICOSA-N. The full InChI is InChI=1S/C20H34N4O2S2/c1-22(2)14-18-10-11-19(28-18)16-27-13-12-23(20(21)15-24(25)26)17-8-6-4-3-5-7-9-17/h10-11,17,21H,3-9,12-16H2,1-2H3/b21-20+.
What are the key properties of N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide has a molecular weight of 426.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide is sourced from PubChem (CID 54080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).