1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine

C14H20N4O2S — CID 61480351

IUPAC1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2S/c1-9(2)11(7-17(3)4)16-10-5-6-12-13(15-8-21-12)14(10)18(19)20/h5-6,8-9,11,16H,7H2,1-4H3
InChIKeyWRHHINDOBYEYSR-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.20
Rot. Bonds6

About 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine (PubChem CID 61480351) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
PubChem CID61480351
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O2S/c1-9(2)11(7-17(3)4)16-10-5-6-12-13(15-8-21-12)14(10)18(19)20/h5-6,8-9,11,16H,7H2,1-4H3
InChIKeyWRHHINDOBYEYSR-UHFFFAOYSA-N
XLogP3.20
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.20
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

4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
N-ethyl-2-[(4-nitro-1,3-benzothiazol-5-yl)amino]propanamide
CID 61480152
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61474630
3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
CID 80800289
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-nitro-1,3-benzothiazol-5-amine
CID 61472407
4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61462636
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
N-(2-methylcyclopropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 62399154

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine (CID 61480351) is 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine is CC(C)C(CN(C)C)Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine?
The InChIKey is WRHHINDOBYEYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-9(2)11(7-17(3)4)16-10-5-6-12-13(15-8-21-12)14(10)18(19)20/h5-6,8-9,11,16H,7H2,1-4H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine has a molecular weight of 308.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine is sourced from PubChem (CID 61480351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).