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

C11H8ClF2N3S2 — CID 142383473

IUPACN-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESCc1ccc(NC(=S)c2snnc2C(F)F)cc1Cl
InChIInChI=1S/C11H8ClF2N3S2/c1-5-2-3-6(4-7(5)12)15-11(18)9-8(10(13)14)16-17-19-9/h2-4,10H,1H3,(H,15,18)
InChIKeyAEOIGVIBVOGBGQ-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.23
Rot. Bonds3

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

N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (PubChem CID 142383473) has the molecular formula C11H8ClF2N3S2 and a molecular weight of 319.79 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
PubChem CID142383473
Molecular FormulaC11H8ClF2N3S2
Molecular Weight319.79 g/mol
Exact Mass318.98
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
SMILESCc1ccc(NC(=S)c2snnc2C(F)F)cc1Cl
InChIInChI=1S/C11H8ClF2N3S2/c1-5-2-3-6(4-7(5)12)15-11(18)9-8(10(13)14)16-17-19-9/h2-4,10H,1H3,(H,15,18)
InChIKeyAEOIGVIBVOGBGQ-UHFFFAOYSA-N
XLogP4.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.23
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-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide (CID 142383473) is N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is Cc1ccc(NC(=S)c2snnc2C(F)F)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
The InChIKey is AEOIGVIBVOGBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N3S2/c1-5-2-3-6(4-7(5)12)15-11(18)9-8(10(13)14)16-17-19-9/h2-4,10H,1H3,(H,15,18).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide?
N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide has a molecular weight of 319.79 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide is sourced from PubChem (CID 142383473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).