N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline

C10H10N4O2S3 — CID 115384349

IUPACN-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
SMILESCNc1cc(Sc2nnc(SC)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O2S3/c1-11-6-3-7(14(15)16)5-8(4-6)18-10-13-12-9(17-2)19-10/h3-5,11H,1-2H3
InChIKeyLHRLPSWWNWDVQU-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.36
Rot. Bonds5

About N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline

N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline (PubChem CID 115384349) has the molecular formula C10H10N4O2S3 and a molecular weight of 314.42 g/mol. Its IUPAC name is N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
PubChem CID115384349
Molecular FormulaC10H10N4O2S3
Molecular Weight314.42 g/mol
Exact Mass314.00
IUPAC NameN-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
SMILESCNc1cc(Sc2nnc(SC)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O2S3/c1-11-6-3-7(14(15)16)5-8(4-6)18-10-13-12-9(17-2)19-10/h3-5,11H,1-2H3
InChIKeyLHRLPSWWNWDVQU-UHFFFAOYSA-N
XLogP3.36
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline 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

3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
CID 80890461
3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191648
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline?
The IUPAC name of N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline (CID 115384349) is N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline.
What is the SMILES notation for N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline?
The canonical SMILES for N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline is CNc1cc(Sc2nnc(SC)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline?
The InChIKey is LHRLPSWWNWDVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S3/c1-11-6-3-7(14(15)16)5-8(4-6)18-10-13-12-9(17-2)19-10/h3-5,11H,1-2H3.
What are the key properties of N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline?
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline has a molecular weight of 314.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline is sourced from PubChem (CID 115384349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).