N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H18N4O2S — CID 135672945

IUPACN-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C18H18N4O2S/c1-2-5-13-8-10-14(11-9-13)16-12-25-18(21-20-16)19-15-6-3-4-7-17(15)22(23)24/h3-4,6-11H,2,5,12H2,1H3,(H,19,21)
InChIKeyKTVGWXBSVRWUSV-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.28
Rot. Bonds5

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

N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135672945) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135672945
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCCc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1
InChIInChI=1S/C18H18N4O2S/c1-2-5-13-8-10-14(11-9-13)16-12-25-18(21-20-16)19-15-6-3-4-7-17(15)22(23)24/h3-4,6-11H,2,5,12H2,1H3,(H,19,21)
InChIKeyKTVGWXBSVRWUSV-UHFFFAOYSA-N
XLogP4.28
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', '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'}

Analyze N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135672945) is N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCCc1ccc(C2=NN/C(=N/c3ccccc3[N+](=O)[O-])SC2)cc1.
What is the InChIKey of N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is KTVGWXBSVRWUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-5-13-8-10-14(11-9-13)16-12-25-18(21-20-16)19-15-6-3-4-7-17(15)22(23)24/h3-4,6-11H,2,5,12H2,1H3,(H,19,21).
What are the key properties of N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 354.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-5-(4-propylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135672945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).