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

C13H22N4O2S2 — CID 57149166

IUPACN'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCSCc1ccc(CN(C)C)s1)[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2S2/c1-10(17(18)19)13(14)15-6-7-20-9-12-5-4-11(21-12)8-16(2)3/h4-5,10H,6-9H2,1-3H3,(H2,14,15)
InChIKeyFPRVDQJRDIRJNP-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.07
Rot. Bonds9

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

N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (PubChem CID 57149166) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.

Molecular Properties

Compound NameN'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
PubChem CID57149166
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC NameN'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCSCc1ccc(CN(C)C)s1)[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2S2/c1-10(17(18)19)13(14)15-6-7-20-9-12-5-4-11(21-12)8-16(2)3/h4-5,10H,6-9H2,1-3H3,(H2,14,15)
InChIKeyFPRVDQJRDIRJNP-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

4-[2-[[5-[(Dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 136023348
N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide
CID 13136107
N-Nitro-N'-[[[[5-(N,N-dimethylaminomethyl)2-thienyl]methyl]thio]ethyl]guanidine
CID 12788086
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-[[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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (CID 57149166) is N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.
What is the SMILES notation for N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The canonical SMILES for N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is CC(/C(N)=N/CCSCc1ccc(CN(C)C)s1)[N+](=O)[O-].
What is the InChIKey of N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The InChIKey is FPRVDQJRDIRJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-10(17(18)19)13(14)15-6-7-20-9-12-5-4-11(21-12)8-16(2)3/h4-5,10H,6-9H2,1-3H3,(H2,14,15).
What are the key properties of N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-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-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is sourced from PubChem (CID 57149166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).