methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate

C15H23N3O3S — CID 54050323

IUPACmethyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N\CCCOc1cccc(CN(C)C)c1
InChIInChI=1S/C15H23N3O3S/c1-17(2)11-13-6-4-7-14(10-13)21-9-5-8-16-15(22-3)12-18(19)20/h4,6-7,10H,5,8-9,11-12H2,1-3H3/b16-15-
InChIKeyLSKWXYJCVSEXGJ-NXVVXOECSA-N
MW325.43 g/mol
LogP2.56
Rot. Bonds9

About methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate

methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate (PubChem CID 54050323) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate.

Molecular Properties

Compound Namemethyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
PubChem CID54050323
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Namemethyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N\CCCOc1cccc(CN(C)C)c1
InChIInChI=1S/C15H23N3O3S/c1-17(2)11-13-6-4-7-14(10-13)21-9-5-8-16-15(22-3)12-18(19)20/h4,6-7,10H,5,8-9,11-12H2,1-3H3/b16-15-
InChIKeyLSKWXYJCVSEXGJ-NXVVXOECSA-N
XLogP2.56
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
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'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide
CID 57136214
(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 67946533
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70575271
N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
CID 88749784
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate
CID 70548179
4-amino-3-[3-[3-[(dimethylamino)methyl]phenoxy]propylimino]-N-methyl-1-oxido-1,2-thiazol-1-ium-5-sulfonamide
CID 173366328

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate?
The IUPAC name of methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate (CID 54050323) is methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate.
What is the SMILES notation for methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate?
The canonical SMILES for methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate is CS/C(C[N+](=O)[O-])=N\CCCOc1cccc(CN(C)C)c1.
What is the InChIKey of methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate?
The InChIKey is LSKWXYJCVSEXGJ-NXVVXOECSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-17(2)11-13-6-4-7-14(10-13)21-9-5-8-16-15(22-3)12-18(19)20/h4,6-7,10H,5,8-9,11-12H2,1-3H3/b16-15-.
What are the key properties of methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate?
methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate has a molecular weight of 325.43 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate is sourced from PubChem (CID 54050323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).