N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine

C17H16N4O2S — CID 133485585

IUPACN-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(C(C)Nc2nc(-c3ccccc3)ns2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O2S/c1-11-8-9-14(10-15(11)21(22)23)12(2)18-17-19-16(20-24-17)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,18,19,20)
InChIKeyFCUGXVSISOBLFQ-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.59
Rot. Bonds5

About N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine

N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine (PubChem CID 133485585) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine
PubChem CID133485585
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(C(C)Nc2nc(-c3ccccc3)ns2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O2S/c1-11-8-9-14(10-15(11)21(22)23)12(2)18-17-19-16(20-24-17)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,18,19,20)
InChIKeyFCUGXVSISOBLFQ-UHFFFAOYSA-N
XLogP4.59
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.59
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'}

Analyze N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
1-(4-methyl-3-nitrophenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81398487
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569
3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine
CID 43547160
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
CID 158735382
CID 158735382
1-methyl-2-nitro-4-phenylbenzene
CID 12909826

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine (CID 133485585) is N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine is Cc1ccc(C(C)Nc2nc(-c3ccccc3)ns2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The InChIKey is FCUGXVSISOBLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11-8-9-14(10-15(11)21(22)23)12(2)18-17-19-16(20-24-17)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,18,19,20).
What are the key properties of N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine has a molecular weight of 340.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133485585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).