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

C10H6F3N3OS2 — CID 3307748

IUPACN-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6F3N3OS2/c11-10(12,13)6-3-1-2-5(4-6)7(17)14-8-15-16-9(18)19-8/h1-4H,(H,16,18)(H,14,15,17)
InChIKeyCIQVVAMPZGEKKF-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.47
Rot. Bonds2

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

N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide (PubChem CID 3307748) has the molecular formula C10H6F3N3OS2 and a molecular weight of 305.31 g/mol. Its IUPAC name is N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide
PubChem CID3307748
Molecular FormulaC10H6F3N3OS2
Molecular Weight305.31 g/mol
Exact Mass304.99
IUPAC NameN-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1n[nH]c(=S)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6F3N3OS2/c11-10(12,13)6-3-1-2-5(4-6)7(17)14-8-15-16-9(18)19-8/h1-4H,(H,16,18)(H,14,15,17)
InChIKeyCIQVVAMPZGEKKF-UHFFFAOYSA-N
XLogP3.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.47
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
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3638177
5-[[3-(trifluoromethyl)benzoyl]amino]thiophene-2-carboxylic acid
CID 43474861
2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carbonyl chloride
CID 87544502
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424
N-(5,6,7-trifluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461680
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 741744
N-([1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 90606188
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 68656832
N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide (CID 3307748) is N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1n[nH]c(=S)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is CIQVVAMPZGEKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3OS2/c11-10(12,13)6-3-1-2-5(4-6)7(17)14-8-15-16-9(18)19-8/h1-4H,(H,16,18)(H,14,15,17).
What are the key properties of N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide?
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 305.31 g/mol, XLogP of 3.47, 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)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3307748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).