1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine

C9H9N3O2S2 — CID 104589023

IUPAC1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESO=[N+]([O-])c1cc(CNCc2cncs2)cs1
InChIInChI=1S/C9H9N3O2S2/c13-12(14)9-1-7(5-15-9)2-10-3-8-4-11-6-16-8/h1,4-6,10H,2-3H2
InChIKeyQEOZXZWRBRNBBD-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.40
Rot. Bonds5

About 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine

1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine (PubChem CID 104589023) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
PubChem CID104589023
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
SMILESO=[N+]([O-])c1cc(CNCc2cncs2)cs1
InChIInChI=1S/C9H9N3O2S2/c13-12(14)9-1-7(5-15-9)2-10-3-8-4-11-6-16-8/h1,4-6,10H,2-3H2
InChIKeyQEOZXZWRBRNBBD-UHFFFAOYSA-N
XLogP2.40
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.40
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-(5-chlorothiophen-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 62316220
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine
CID 112550122
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103647935

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine (CID 104589023) is 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine is O=[N+]([O-])c1cc(CNCc2cncs2)cs1.
What is the InChIKey of 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
The InChIKey is QEOZXZWRBRNBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c13-12(14)9-1-7(5-15-9)2-10-3-8-4-11-6-16-8/h1,4-6,10H,2-3H2.
What are the key properties of 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine?
1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine has a molecular weight of 255.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine is sourced from PubChem (CID 104589023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).