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

C14H23N3O2S3 — CID 54129223

IUPACmethyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N\CCSCc1cc(C)c(CN(C)C)s1
InChIInChI=1S/C14H23N3O2S3/c1-11-7-12(22-13(11)8-16(2)3)10-21-6-5-15-14(20-4)9-17(18)19/h7H,5-6,8-10H2,1-4H3/b15-14-
InChIKeyNTDRCISUGZLITL-PFONDFGASA-N
MW361.56 g/mol
LogP3.39
Rot. Bonds9

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

methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate (PubChem CID 54129223) has the molecular formula C14H23N3O2S3 and a molecular weight of 361.56 g/mol. Its IUPAC name is methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate.

Molecular Properties

Compound Namemethyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate
PubChem CID54129223
Molecular FormulaC14H23N3O2S3
Molecular Weight361.56 g/mol
Exact Mass361.10
IUPAC Namemethyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N\CCSCc1cc(C)c(CN(C)C)s1
InChIInChI=1S/C14H23N3O2S3/c1-11-7-12(22-13(11)8-16(2)3)10-21-6-5-15-14(20-4)9-17(18)19/h7H,5-6,8-10H2,1-4H3/b15-14-
InChIKeyNTDRCISUGZLITL-PFONDFGASA-N
XLogP3.39
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(Z)-N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 13336133
N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethanamine
CID 20216723
N-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-N-methyl-2-nitroethanimidamide
CID 54317839
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
N'-[2-[[5-[(dimethylamino)methyl]thiophen-3-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57315471
1-{2-[[5-(Dimethylamino)methyl-4-methyl-2-thienyl]methylthio]ethylamino}-1-methylthio-2-nitroethene
CID 67897320

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate?
The IUPAC name of methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate (CID 54129223) is methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate.
What is the SMILES notation for methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate?
The canonical SMILES for methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate is CS/C(C[N+](=O)[O-])=N\CCSCc1cc(C)c(CN(C)C)s1.
What is the InChIKey of methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate?
The InChIKey is NTDRCISUGZLITL-PFONDFGASA-N. The full InChI is InChI=1S/C14H23N3O2S3/c1-11-7-12(22-13(11)8-16(2)3)10-21-6-5-15-14(20-4)9-17(18)19/h7H,5-6,8-10H2,1-4H3/b15-14-.
What are the key properties of methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate?
methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate has a molecular weight of 361.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]methylsulfanyl]ethyl]-2-nitroethanimidothioate is sourced from PubChem (CID 54129223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).