N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine

C15H24N4O2S2 — CID 54321345

IUPACN-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCN(C)Cc1ccc(CSCCNC2=NCCC2[N+](=O)[O-])s1
InChIInChI=1S/C15H24N4O2S2/c1-3-18(2)10-12-4-5-13(23-12)11-22-9-8-17-15-14(19(20)21)6-7-16-15/h4-5,14H,3,6-11H2,1-2H3,(H,16,17)
InChIKeySRXASZKOEXGELV-UHFFFAOYSA-N
MW356.52 g/mol
LogP2.47
Rot. Bonds9

About N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine

N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 54321345) has the molecular formula C15H24N4O2S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID54321345
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC NameN-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCN(C)Cc1ccc(CSCCNC2=NCCC2[N+](=O)[O-])s1
InChIInChI=1S/C15H24N4O2S2/c1-3-18(2)10-12-4-5-13(23-12)11-22-9-8-17-15-14(19(20)21)6-7-16-15/h4-5,14H,3,6-11H2,1-2H3,(H,16,17)
InChIKeySRXASZKOEXGELV-UHFFFAOYSA-N
XLogP2.47
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors7
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 ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-(1-thiophen-2-ylpropyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 19771687
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'-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-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
CID 54337139

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine (CID 54321345) is N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine is CCN(C)Cc1ccc(CSCCNC2=NCCC2[N+](=O)[O-])s1.
What is the InChIKey of N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is SRXASZKOEXGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-3-18(2)10-12-4-5-13(23-12)11-22-9-8-17-15-14(19(20)21)6-7-16-15/h4-5,14H,3,6-11H2,1-2H3,(H,16,17).
What are the key properties of N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine?
N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 356.52 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-nitro-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 54321345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).