N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide

C13H22N4O2S2 — CID 57315471

IUPACN'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCSCc1csc(CN(C)C)c1)[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2S2/c1-10(17(18)19)13(14)15-4-5-20-8-11-6-12(21-9-11)7-16(2)3/h6,9-10H,4-5,7-8H2,1-3H3,(H2,14,15)
InChIKeyTZEQJAGPXRSYDY-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.07
Rot. Bonds9

About N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide

N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (PubChem CID 57315471) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.

Molecular Properties

Compound NameN'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
PubChem CID57315471
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC NameN'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCSCc1csc(CN(C)C)c1)[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2S2/c1-10(17(18)19)13(14)15-4-5-20-8-11-6-12(21-9-11)7-16(2)3/h6,9-10H,4-5,7-8H2,1-3H3,(H2,14,15)
InChIKeyTZEQJAGPXRSYDY-UHFFFAOYSA-N
XLogP2.07
TPSA84.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.07
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

2-N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]ethanediimidamide
CID 13313682
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
3-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 54061018
methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate
CID 54129223
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
N'-[2-[[4-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 56992829
2-nitro-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]propanimidamide
CID 57005007
N'-[2-[[5-(methylaminomethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57020200
2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide
CID 57036176

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (CID 57315471) is N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.
What is the SMILES notation for N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The canonical SMILES for N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is CC(/C(N)=N/CCSCc1csc(CN(C)C)c1)[N+](=O)[O-].
What is the InChIKey of N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The InChIKey is TZEQJAGPXRSYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-10(17(18)19)13(14)15-4-5-20-8-11-6-12(21-9-11)7-16(2)3/h6,9-10H,4-5,7-8H2,1-3H3,(H2,14,15).
What are the key properties of N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide has a molecular weight of 330.48 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is sourced from PubChem (CID 57315471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).