1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

C10H14N2O4S2 — CID 81039269

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCCS2(=O)=O)cs1
InChIInChI=1S/C10H14N2O4S2/c13-12(14)10-4-8(7-17-10)5-11-6-9-2-1-3-18(9,15)16/h4,7,9,11H,1-3,5-6H2
InChIKeyNYOWDNWOZDMTRO-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.32
Rot. Bonds5

About 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (PubChem CID 81039269) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
PubChem CID81039269
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCCS2(=O)=O)cs1
InChIInChI=1S/C10H14N2O4S2/c13-12(14)10-4-8(7-17-10)5-11-6-9-2-1-3-18(9,15)16/h4,7,9,11H,1-3,5-6H2
InChIKeyNYOWDNWOZDMTRO-UHFFFAOYSA-N
XLogP1.32
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
CID 81040864
N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295477
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038565
2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 62317461
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468
5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 81038446
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
1-(1,1-dioxothiolan-2-yl)-N-(thiadiazol-4-ylmethyl)methanamine
CID 81038527
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038606

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (CID 81039269) is 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is O=[N+]([O-])c1cc(CNCC2CCCS2(=O)=O)cs1.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The InChIKey is NYOWDNWOZDMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c13-12(14)10-4-8(7-17-10)5-11-6-9-2-1-3-18(9,15)16/h4,7,9,11H,1-3,5-6H2.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine has a molecular weight of 290.37 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is sourced from PubChem (CID 81039269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).