N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide

C22H35N5O2S4 — CID 57277066

IUPACN,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILESCN(C)Cc1ccc(CSCC/N=C(\C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)s2)s1
InChIInChI=1S/C22H35N5O2S4/c1-25(2)13-18-5-7-20(32-18)16-30-11-9-23-22(15-27(28)29)24-10-12-31-17-21-8-6-19(33-21)14-26(3)4/h5-8H,9-17H2,1-4H3,(H,23,24)
InChIKeyCGFCAELVYYZMCF-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.36
Rot. Bonds16

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

N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide (PubChem CID 57277066) has the molecular formula C22H35N5O2S4 and a molecular weight of 529.82 g/mol. Its IUPAC name is N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide.

Molecular Properties

Compound NameN,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
PubChem CID57277066
Molecular FormulaC22H35N5O2S4
Molecular Weight529.82 g/mol
Exact Mass529.17
IUPAC NameN,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide
SMILESCN(C)Cc1ccc(CSCC/N=C(\C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)s2)s1
InChIInChI=1S/C22H35N5O2S4/c1-25(2)13-18-5-7-20(32-18)16-30-11-9-23-22(15-27(28)29)24-10-12-31-17-21-8-6-19(33-21)14-26(3)4/h5-8H,9-17H2,1-4H3,(H,23,24)
InChIKeyCGFCAELVYYZMCF-UHFFFAOYSA-N
XLogP4.36
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(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-[[5-(methylaminomethyl)thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57020200
N'-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57149166
N'-[2-[[5-[1-(ethylamino)ethyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57289950
N-[2-[[5-[[ethyl(methyl)amino]methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitropyrrol-2-amine
CID 70530708

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The IUPAC name of N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide (CID 57277066) is N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide.
What is the SMILES notation for N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The canonical SMILES for N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide is CN(C)Cc1ccc(CSCC/N=C(\C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)s2)s1.
What is the InChIKey of N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
The InChIKey is CGFCAELVYYZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S4/c1-25(2)13-18-5-7-20(32-18)16-30-11-9-23-22(15-27(28)29)24-10-12-31-17-21-8-6-19(33-21)14-26(3)4/h5-8H,9-17H2,1-4H3,(H,23,24).
What are the key properties of N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide?
N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide has a molecular weight of 529.82 g/mol, XLogP of 4.36, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidamide is sourced from PubChem (CID 57277066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).