N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

C13H17ClN4O2S — CID 135520051

IUPACN-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCCCC/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1.Cl
InChIInChI=1S/C13H16N4O2S.ClH/c1-2-3-7-14-13-16-15-12(9-20-13)10-5-4-6-11(8-10)17(18)19;/h4-6,8H,2-3,7,9H2,1H3,(H,14,16);1H
InChIKeyHQEZRJQFYDCEQW-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.21
Rot. Bonds5

About N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (PubChem CID 135520051) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.82 g/mol. Its IUPAC name is N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.

Molecular Properties

Compound NameN-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
PubChem CID135520051
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.82 g/mol
Exact Mass328.08
IUPAC NameN-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCCCC/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1.Cl
InChIInChI=1S/C13H16N4O2S.ClH/c1-2-3-7-14-13-16-15-12(9-20-13)10-5-4-6-11(8-10)17(18)19;/h4-6,8H,2-3,7,9H2,1H3,(H,14,16);1H
InChIKeyHQEZRJQFYDCEQW-UHFFFAOYSA-N
XLogP3.21
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The IUPAC name of N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (CID 135520051) is N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.
What is the SMILES notation for N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The canonical SMILES for N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is CCCC/N=C1/NN=C(c2cccc([N+](=O)[O-])c2)CS1.Cl.
What is the InChIKey of N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The InChIKey is HQEZRJQFYDCEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S.ClH/c1-2-3-7-14-13-16-15-12(9-20-13)10-5-4-6-11(8-10)17(18)19;/h4-6,8H,2-3,7,9H2,1H3,(H,14,16);1H.
What are the key properties of N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride has a molecular weight of 328.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(3-nitrophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is sourced from PubChem (CID 135520051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).