N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide

C15H24N4O2S2 — CID 54291285

IUPACN'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCSCc1ccc(CN2CCCC2)s1
InChIInChI=1S/C15H24N4O2S2/c1-16-15(11-19(20)21)17-6-9-22-12-14-5-4-13(23-14)10-18-7-2-3-8-18/h4-5H,2-3,6-12H2,1H3,(H,16,17)
InChIKeyRXRJIBFBBWWGQM-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.47
Rot. Bonds9

About N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide

N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide (PubChem CID 54291285) has the molecular formula C15H24N4O2S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide.

Molecular Properties

Compound NameN'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide
PubChem CID54291285
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC NameN'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCSCc1ccc(CN2CCCC2)s1
InChIInChI=1S/C15H24N4O2S2/c1-16-15(11-19(20)21)17-6-9-22-12-14-5-4-13(23-14)10-18-7-2-3-8-18/h4-5H,2-3,6-12H2,1H3,(H,16,17)
InChIKeyRXRJIBFBBWWGQM-UHFFFAOYSA-N
XLogP2.47
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.47
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

3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961204
3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961233
3-{2-[(5-Dimethylaminomethyl-2-thienyl)methylthio]ethylamino}-4-ethylamino-1,2,5-thiadiazole 1-oxide
CID 20402199
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
N-cyclooctyl-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
CID 54080684
4-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 54117855
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-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
CID 54337139
2-nitro-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]propanimidamide
CID 57005007

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide?
The IUPAC name of N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide (CID 54291285) is N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide.
What is the SMILES notation for N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide?
The canonical SMILES for N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide is C/N=C(\C[N+](=O)[O-])NCCSCc1ccc(CN2CCCC2)s1.
What is the InChIKey of N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide?
The InChIKey is RXRJIBFBBWWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-16-15(11-19(20)21)17-6-9-22-12-14-5-4-13(23-14)10-18-7-2-3-8-18/h4-5H,2-3,6-12H2,1H3,(H,16,17).
What are the key properties of N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide?
N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide has a molecular weight of 356.52 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide is sourced from PubChem (CID 54291285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).