1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine

C12H21N3O2S — CID 54953828

IUPAC1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H21N3O2S/c1-9(2)11(7-14(3)4)13-6-10-5-12(15(16)17)18-8-10/h5,8-9,11,13H,6-7H2,1-4H3
InChIKeyKTIUGBQUSJRUFT-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.33
Rot. Bonds7

About 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine (PubChem CID 54953828) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine
PubChem CID54953828
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H21N3O2S/c1-9(2)11(7-14(3)4)13-6-10-5-12(15(16)17)18-8-10/h5,8-9,11,13H,6-7H2,1-4H3
InChIKeyKTIUGBQUSJRUFT-UHFFFAOYSA-N
XLogP2.33
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.33
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,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine (CID 54953828) is 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine is CC(C)C(CN(C)C)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine?
The InChIKey is KTIUGBQUSJRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(2)11(7-14(3)4)13-6-10-5-12(15(16)17)18-8-10/h5,8-9,11,13H,6-7H2,1-4H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine has a molecular weight of 271.39 g/mol, XLogP of 2.33, 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,3-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 54953828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).