N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide

C14H24N4O2S2 — CID 54337139

IUPACN-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCSCc1cc(C)c(CN(C)C)s1
InChIInChI=1S/C14H24N4O2S2/c1-11-7-12(22-13(11)8-17(3)4)10-21-6-5-16-14(15-2)9-18(19)20/h7H,5-6,8-10H2,1-4H3,(H,15,16)
InChIKeyTWGRXVCCENIDOA-UHFFFAOYSA-N
MW344.51 g/mol
LogP2.25
Rot. Bonds9

About N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide

N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide (PubChem CID 54337139) has the molecular formula C14H24N4O2S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
PubChem CID54337139
Molecular FormulaC14H24N4O2S2
Molecular Weight344.51 g/mol
Exact Mass344.13
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCSCc1cc(C)c(CN(C)C)s1
InChIInChI=1S/C14H24N4O2S2/c1-11-7-12(22-13(11)8-17(3)4)10-21-6-5-16-14(15-2)9-18(19)20/h7H,5-6,8-10H2,1-4H3,(H,15,16)
InChIKeyTWGRXVCCENIDOA-UHFFFAOYSA-N
XLogP2.25
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 52.25
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]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]ethanimidamide
CID 54376475
N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethanamine
CID 20216723
3-Amino-4-{2-[(5-dimethylaminomethyl-4-methyl-2-thienyl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
CID 23312524
3-Amino-4-{2-[(5-dimethylaminomethyl-3-thienyl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
CID 23312529
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
4-nitro-N-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 54117855
methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate
CID 54129223
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide (CID 54337139) is N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide.
What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide is C/N=C(\C[N+](=O)[O-])NCCSCc1cc(C)c(CN(C)C)s1.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
The InChIKey is TWGRXVCCENIDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S2/c1-11-7-12(22-13(11)8-17(3)4)10-21-6-5-16-14(15-2)9-18(19)20/h7H,5-6,8-10H2,1-4H3,(H,15,16).
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide?
N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide has a molecular weight of 344.51 g/mol, XLogP of 2.25, 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]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide is sourced from PubChem (CID 54337139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).