N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

C10H6ClF2N3S2 — CID 135153591

IUPACN-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1ccccc1Cl
InChIInChI=1S/C10H6ClF2N3S2/c11-5-3-1-2-4-6(5)14-10(17)8-7(9(12)13)15-16-18-8/h1-4,9H,(H,14,17)
InChIKeyDCWCFQRGXHUNIG-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.92
Rot. Bonds3

About N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide

N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 135153591) has the molecular formula C10H6ClF2N3S2 and a molecular weight of 305.76 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID135153591
Molecular FormulaC10H6ClF2N3S2
Molecular Weight305.76 g/mol
Exact Mass304.97
IUPAC NameN-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESFC(F)c1nnsc1C(=S)Nc1ccccc1Cl
InChIInChI=1S/C10H6ClF2N3S2/c11-5-3-1-2-4-6(5)14-10(17)8-7(9(12)13)15-16-18-8/h1-4,9H,(H,14,17)
InChIKeyDCWCFQRGXHUNIG-UHFFFAOYSA-N
XLogP3.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.92
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-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 135153591) is N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is FC(F)c1nnsc1C(=S)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is DCWCFQRGXHUNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3S2/c11-5-3-1-2-4-6(5)14-10(17)8-7(9(12)13)15-16-18-8/h1-4,9H,(H,14,17).
What are the key properties of N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 305.76 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 135153591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).