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

C17H28N4O2S2 — CID 57040016

IUPACN'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCc1cc(CSCC/N=C(\N)C(C)[N+](=O)[O-])sc1CN1CCCCC1
InChIInChI=1S/C17H28N4O2S2/c1-13-10-15(25-16(13)11-20-7-4-3-5-8-20)12-24-9-6-19-17(18)14(2)21(22)23/h10,14H,3-9,11-12H2,1-2H3,(H2,18,19)
InChIKeySLNJCFCJPBAALO-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.30
Rot. Bonds9

About N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide

N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (PubChem CID 57040016) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.

Molecular Properties

Compound NameN'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
PubChem CID57040016
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC NameN'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCc1cc(CSCC/N=C(\N)C(C)[N+](=O)[O-])sc1CN1CCCCC1
InChIInChI=1S/C17H28N4O2S2/c1-13-10-15(25-16(13)11-20-7-4-3-5-8-20)12-24-9-6-19-17(18)14(2)21(22)23/h10,14H,3-9,11-12H2,1-2H3,(H2,18,19)
InChIKeySLNJCFCJPBAALO-UHFFFAOYSA-N
XLogP3.30
TPSA84.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.30
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-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine
CID 53862263
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
N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57149166
2-nitro-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]propanimidamide
CID 57155913
N'-[2-[[5-[1-(ethylamino)ethyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57289950
N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57315471

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The IUPAC name of N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (CID 57040016) is N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.
What is the SMILES notation for N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The canonical SMILES for N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is Cc1cc(CSCC/N=C(\N)C(C)[N+](=O)[O-])sc1CN1CCCCC1.
What is the InChIKey of N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The InChIKey is SLNJCFCJPBAALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-13-10-15(25-16(13)11-20-7-4-3-5-8-20)12-24-9-6-19-17(18)14(2)21(22)23/h10,14H,3-9,11-12H2,1-2H3,(H2,18,19).
What are the key properties of N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide has a molecular weight of 384.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is sourced from PubChem (CID 57040016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).