5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

C15H12N4O2S3 — CID 18536922

IUPAC5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(SC)s1
InChIInChI=1S/C15H12N4O2S3/c1-22-15-10(6-12(24-15)13(16)17)14-18-11(7-23-14)8-2-4-9(5-3-8)19(20)21/h2-7H,1H3,(H3,16,17)
InChIKeyIHVADESBZZCEJN-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.45
Rot. Bonds5

About 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (PubChem CID 18536922) has the molecular formula C15H12N4O2S3 and a molecular weight of 376.49 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
PubChem CID18536922
Molecular FormulaC15H12N4O2S3
Molecular Weight376.49 g/mol
Exact Mass376.01
IUPAC Name5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(SC)s1
InChIInChI=1S/C15H12N4O2S3/c1-22-15-10(6-12(24-15)13(16)17)14-18-11(7-23-14)8-2-4-9(5-3-8)19(20)21/h2-7H,1H3,(H3,16,17)
InChIKeyIHVADESBZZCEJN-UHFFFAOYSA-N
XLogP4.45
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide 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 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (CID 18536922) is 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The InChIKey is IHVADESBZZCEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S3/c1-22-15-10(6-12(24-15)13(16)17)14-18-11(7-23-14)8-2-4-9(5-3-8)19(20)21/h2-7H,1H3,(H3,16,17).
What are the key properties of 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide has a molecular weight of 376.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18536922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).