N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide

C11H7ClF3N3S2 — CID 135153491

IUPACN-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide
SMILESCc1cc(Cl)cc(NC(=S)c2snnc2C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3N3S2/c1-5-2-6(12)4-7(3-5)16-10(19)8-9(11(13,14)15)17-18-20-8/h2-4H,1H3,(H,16,19)
InChIKeyUZQXROVDNYJDMR-UHFFFAOYSA-N
MW337.78 g/mol
LogP4.31
Rot. Bonds2

About N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide

N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153491) has the molecular formula C11H7ClF3N3S2 and a molecular weight of 337.78 g/mol. Its IUPAC name is N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153491
Molecular FormulaC11H7ClF3N3S2
Molecular Weight337.78 g/mol
Exact Mass336.97
IUPAC NameN-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide
SMILESCc1cc(Cl)cc(NC(=S)c2snnc2C(F)(F)F)c1
InChIInChI=1S/C11H7ClF3N3S2/c1-5-2-6(12)4-7(3-5)16-10(19)8-9(11(13,14)15)17-18-20-8/h2-4H,1H3,(H,16,19)
InChIKeyUZQXROVDNYJDMR-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide (CID 135153491) is N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide is Cc1cc(Cl)cc(NC(=S)c2snnc2C(F)(F)F)c1.
What is the InChIKey of N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is UZQXROVDNYJDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3S2/c1-5-2-6(12)4-7(3-5)16-10(19)8-9(11(13,14)15)17-18-20-8/h2-4H,1H3,(H,16,19).
What are the key properties of N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide?
N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 337.78 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methylphenyl)-4-(trifluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).