N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine

C10H14N2O2S2 — CID 107295477

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCSC2)cs1
InChIInChI=1S/C10H14N2O2S2/c13-12(14)10-3-9(7-16-10)5-11-4-8-1-2-15-6-8/h3,7-8,11H,1-2,4-6H2
InChIKeyIZUPSWYERJANBO-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.50
Rot. Bonds5

About N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine

N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295477) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295477
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESO=[N+]([O-])c1cc(CNCC2CCSC2)cs1
InChIInChI=1S/C10H14N2O2S2/c13-12(14)10-3-9(7-16-10)5-11-4-8-1-2-15-6-8/h3,7-8,11H,1-2,4-6H2
InChIKeyIZUPSWYERJANBO-UHFFFAOYSA-N
XLogP2.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295345
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 81039269
2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 62317461
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N-[(5-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166716
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295477) is N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine is O=[N+]([O-])c1cc(CNCC2CCSC2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is IZUPSWYERJANBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c13-12(14)10-3-9(7-16-10)5-11-4-8-1-2-15-6-8/h3,7-8,11H,1-2,4-6H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 258.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).