N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide

C9H7N3OS2 — CID 5051635

IUPACN-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1ccccc1
InChIInChI=1S/C9H7N3OS2/c13-7(6-4-2-1-3-5-6)10-8-11-12-9(14)15-8/h1-5H,(H,12,14)(H,10,11,13)
InChIKeyAUMOOOLWZQSMNH-UHFFFAOYSA-N
MW237.31 g/mol
LogP2.45
Rot. Bonds2

About N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide

N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide (PubChem CID 5051635) has the molecular formula C9H7N3OS2 and a molecular weight of 237.31 g/mol. Its IUPAC name is N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
PubChem CID5051635
Molecular FormulaC9H7N3OS2
Molecular Weight237.31 g/mol
Exact Mass237.00
IUPAC NameN-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1ccccc1
InChIInChI=1S/C9H7N3OS2/c13-7(6-4-2-1-3-5-6)10-8-11-12-9(14)15-8/h1-5H,(H,12,14)(H,10,11,13)
InChIKeyAUMOOOLWZQSMNH-UHFFFAOYSA-N
XLogP2.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)pyridine-3-carboxamide
CID 4178548
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide
CID 3307748
1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 10658473
3-benzamido-1H-1,2,4-triazole-5-carboxylic acid
CID 4299117
N-(3-amino-2H-pyrazolo[3,4-d][1,3]thiazol-5-yl)benzamide
CID 58925819
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 68656832
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
2,2,2-trideuterio-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
CID 71312787
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
3-pyridin-4-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanamide
CID 82133864
3-pyridin-3-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanamide
CID 82133863
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
The IUPAC name of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide (CID 5051635) is N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide.
What is the SMILES notation for N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
The canonical SMILES for N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide is O=C(Nc1n[nH]c(=S)s1)c1ccccc1.
What is the InChIKey of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
The InChIKey is AUMOOOLWZQSMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS2/c13-7(6-4-2-1-3-5-6)10-8-11-12-9(14)15-8/h1-5H,(H,12,14)(H,10,11,13).
What are the key properties of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide has a molecular weight of 237.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 5051635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).