N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide

C14H24N4O2S — CID 54009442

IUPACN-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCCCc1ccc(CN(C)C)s1
InChIInChI=1S/C14H24N4O2S/c1-15-14(11-18(19)20)16-9-5-4-6-12-7-8-13(21-12)10-17(2)3/h7-8H,4-6,9-11H2,1-3H3,(H,15,16)
InChIKeyKRGGASZGNCWFFR-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.03
Rot. Bonds9

About N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide

N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide (PubChem CID 54009442) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide.

Molecular Properties

Compound NameN-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide
PubChem CID54009442
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC NameN-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCCCc1ccc(CN(C)C)s1
InChIInChI=1S/C14H24N4O2S/c1-15-14(11-18(19)20)16-9-5-4-6-12-7-8-13(21-12)10-17(2)3/h7-8H,4-6,9-11H2,1-3H3,(H,15,16)
InChIKeyKRGGASZGNCWFFR-UHFFFAOYSA-N
XLogP2.03
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-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'-methyl-2-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]ethanimidamide
CID 54291285
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
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
1,4-dioxido-2-N-(thiophen-2-ylmethyl)-2,5-dihydropyrazine-1,4-diium-2,3,5,6-tetramine
CID 136603859

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide?
The IUPAC name of N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide (CID 54009442) is N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide.
What is the SMILES notation for N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide?
The canonical SMILES for N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide is C/N=C(\C[N+](=O)[O-])NCCCCc1ccc(CN(C)C)s1.
What is the InChIKey of N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide?
The InChIKey is KRGGASZGNCWFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-15-14(11-18(19)20)16-9-5-4-6-12-7-8-13(21-12)10-17(2)3/h7-8H,4-6,9-11H2,1-3H3,(H,15,16).
What are the key properties of N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide?
N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide has a molecular weight of 312.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(dimethylamino)methyl]thiophen-2-yl]butyl]-N'-methyl-2-nitroethanimidamide is sourced from PubChem (CID 54009442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).