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

C13H22N4O2S2 — CID 54317839

IUPACN-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide
SMILES[H]/N=C(\C[N+](=O)[O-])N(C)CCSCc1csc(CN(C)C)c1
InChIInChI=1S/C13H22N4O2S2/c1-15(2)7-12-6-11(10-21-12)9-20-5-4-16(3)13(14)8-17(18)19/h6,10,14H,4-5,7-9H2,1-3H3/b14-13+
InChIKeySPMPXJXWVOCAIR-BUHFOSPRSA-N
MW330.48 g/mol
LogP2.23
Rot. Bonds9

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

N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide (PubChem CID 54317839) 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]-N-methyl-2-nitroethanimidamide.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide
PubChem CID54317839
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide
SMILES[H]/N=C(\C[N+](=O)[O-])N(C)CCSCc1csc(CN(C)C)c1
InChIInChI=1S/C13H22N4O2S2/c1-15(2)7-12-6-11(10-21-12)9-20-5-4-16(3)13(14)8-17(18)19/h6,10,14H,4-5,7-9H2,1-3H3/b14-13+
InChIKeySPMPXJXWVOCAIR-BUHFOSPRSA-N
XLogP2.23
TPSA73.47 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 ≤ 52.23
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'}

Analyze N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70531103
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 22823100
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-(piperidin-1-ylmethyl)thiophen-3-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 12926507
N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine
CID 54356857
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 161171179
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
CID 129318443
5-[(dimethylamino)methyl]thiophene-3-carbaldehyde
CID 82412716
2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)ethyl]-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70430247
N-methyl-N-(thiophen-3-ylmethyl)propanimidamide
CID 63175468

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide (CID 54317839) is N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide.
What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide is [H]/N=C(\C[N+](=O)[O-])N(C)CCSCc1csc(CN(C)C)c1.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide?
The InChIKey is SPMPXJXWVOCAIR-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-15(2)7-12-6-11(10-21-12)9-20-5-4-16(3)13(14)8-17(18)19/h6,10,14H,4-5,7-9H2,1-3H3/b14-13+.
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide?
N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide has a molecular weight of 330.48 g/mol, XLogP of 2.23, 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]-N-methyl-2-nitroethanimidamide is sourced from PubChem (CID 54317839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).