2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide

C15H24N4O2S2 — CID 57036176

IUPAC2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide
SMILESCC(/C(N)=N/CCSCc1cc(CN2CCCC2)cs1)[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2S2/c1-12(19(20)21)15(16)17-4-7-22-11-14-8-13(10-23-14)9-18-5-2-3-6-18/h8,10,12H,2-7,9,11H2,1H3,(H2,16,17)
InChIKeyAWBKSCBBTRSZPC-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.60
Rot. Bonds9

About 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide

2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide (PubChem CID 57036176) has the molecular formula C15H24N4O2S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide.

Molecular Properties

Compound Name2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide
PubChem CID57036176
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC Name2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide
SMILESCC(/C(N)=N/CCSCc1cc(CN2CCCC2)cs1)[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2S2/c1-12(19(20)21)15(16)17-4-7-22-11-14-8-13(10-23-14)9-18-5-2-3-6-18/h8,10,12H,2-7,9,11H2,1H3,(H2,16,17)
InChIKeyAWBKSCBBTRSZPC-UHFFFAOYSA-N
XLogP2.60
TPSA84.76 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 ≤ 52.60
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

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
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-[(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
N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57040016
N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57149166

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide?
The IUPAC name of 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide (CID 57036176) is 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide.
What is the SMILES notation for 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide?
The canonical SMILES for 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide is CC(/C(N)=N/CCSCc1cc(CN2CCCC2)cs1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide?
The InChIKey is AWBKSCBBTRSZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-12(19(20)21)15(16)17-4-7-22-11-14-8-13(10-23-14)9-18-5-2-3-6-18/h8,10,12H,2-7,9,11H2,1H3,(H2,16,17).
What are the key properties of 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide?
2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide has a molecular weight of 356.52 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N'-[2-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]propanimidamide is sourced from PubChem (CID 57036176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).