N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide

C11H8N4O3S2 — CID 126601215

IUPACN-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C11H8N4O3S2/c16-9(7-4-2-1-3-5-7)13-10(19)14-11-12-6-8(20-11)15(17)18/h1-6H,(H2,12,13,14,16,19)
InChIKeyHZFUFZXOWHFERS-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.18
Rot. Bonds3

About N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide

N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide (PubChem CID 126601215) has the molecular formula C11H8N4O3S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide
PubChem CID126601215
Molecular FormulaC11H8N4O3S2
Molecular Weight308.34 g/mol
Exact Mass308.00
IUPAC NameN-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C11H8N4O3S2/c16-9(7-4-2-1-3-5-7)13-10(19)14-11-12-6-8(20-11)15(17)18/h1-6H,(H2,12,13,14,16,19)
InChIKeyHZFUFZXOWHFERS-UHFFFAOYSA-N
XLogP2.18
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(alpha-Thenoylamino)-2-nitro-5-thiazole
CID 19646
N-2-Thiazolylbenzamide
CID 569547
N-(5-nitro-2-thiazolyl)benzamide
CID 47359
4-Nitro-N-(2-thiazolyl)benzamide
CID 230363
4-Methyl-N-(1,3-thiazol-2-yl)benzamide
CID 576955
2-Amino-1,3,4-thiadiazole, 10
CID 42618083
4-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 2853283
2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113441
2-nitro-N-1,3-thiazol-2-ylbenzamide
CID 670500
2-Fluoro-N-(1,3-thiazol-2-YL)benzamide
CID 306783
2-(4-bromophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 2904045
2-(4-methylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 2939776

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide (CID 126601215) is N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is HZFUFZXOWHFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S2/c16-9(7-4-2-1-3-5-7)13-10(19)14-11-12-6-8(20-11)15(17)18/h1-6H,(H2,12,13,14,16,19).
What are the key properties of N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide?
N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 308.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 126601215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).