1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine

C11H19N3O2S — CID 54963720

IUPAC1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine
SMILESCC(CCN(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H19N3O2S/c1-9(4-5-13(2)3)12-7-10-6-11(14(15)16)17-8-10/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeyYVDRJXHJSLDGSO-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.09
Rot. Bonds7

About 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine

1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine (PubChem CID 54963720) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine
PubChem CID54963720
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine
SMILESCC(CCN(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H19N3O2S/c1-9(4-5-13(2)3)12-7-10-6-11(14(15)16)17-8-10/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeyYVDRJXHJSLDGSO-UHFFFAOYSA-N
XLogP2.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine (CID 54963720) is 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine is CC(CCN(C)C)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine?
The InChIKey is YVDRJXHJSLDGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-9(4-5-13(2)3)12-7-10-6-11(14(15)16)17-8-10/h6,8-9,12H,4-5,7H2,1-3H3.
What are the key properties of 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine has a molecular weight of 257.36 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 54963720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).