1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine

C11H14N4O2S2 — CID 84750512

IUPAC1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine
SMILESCN(C)C(c1ccc([N+](=O)[O-])s1)c1nc(CN)cs1
InChIInChI=1S/C11H14N4O2S2/c1-14(2)10(11-13-7(5-12)6-18-11)8-3-4-9(19-8)15(16)17/h3-4,6,10H,5,12H2,1-2H3
InChIKeyKDDLLRGQLJVMHS-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.22
Rot. Bonds5

About 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine

1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine (PubChem CID 84750512) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine.

Molecular Properties

Compound Name1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine
PubChem CID84750512
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Name1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine
SMILESCN(C)C(c1ccc([N+](=O)[O-])s1)c1nc(CN)cs1
InChIInChI=1S/C11H14N4O2S2/c1-14(2)10(11-13-7(5-12)6-18-11)8-3-4-9(19-8)15(16)17/h3-4,6,10H,5,12H2,1-2H3
InChIKeyKDDLLRGQLJVMHS-UHFFFAOYSA-N
XLogP2.22
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine?
The IUPAC name of 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine (CID 84750512) is 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine.
What is the SMILES notation for 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine?
The canonical SMILES for 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine is CN(C)C(c1ccc([N+](=O)[O-])s1)c1nc(CN)cs1.
What is the InChIKey of 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine?
The InChIKey is KDDLLRGQLJVMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-14(2)10(11-13-7(5-12)6-18-11)8-3-4-9(19-8)15(16)17/h3-4,6,10H,5,12H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine?
1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine has a molecular weight of 298.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine is sourced from PubChem (CID 84750512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).