N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide

C16H11F2N3S2 — CID 135153535

IUPACN-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)Nc1ccccc1-c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2N3S2/c1-9-15(23-21-20-9)16(22)19-14-5-3-2-4-11(14)10-6-7-12(17)13(18)8-10/h2-8H,1H3,(H,19,22)
InChIKeyWXKSQUBCRUFCTP-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.58
Rot. Bonds3

About N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide

N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide (PubChem CID 135153535) has the molecular formula C16H11F2N3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide
PubChem CID135153535
Molecular FormulaC16H11F2N3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC NameN-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)Nc1ccccc1-c1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2N3S2/c1-9-15(23-21-20-9)16(22)19-14-5-3-2-4-11(14)10-6-7-12(17)13(18)8-10/h2-8H,1H3,(H,19,22)
InChIKeyWXKSQUBCRUFCTP-UHFFFAOYSA-N
XLogP4.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.58
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-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide (CID 135153535) is N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide is Cc1nnsc1C(=S)Nc1ccccc1-c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide?
The InChIKey is WXKSQUBCRUFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3S2/c1-9-15(23-21-20-9)16(22)19-14-5-3-2-4-11(14)10-6-7-12(17)13(18)8-10/h2-8H,1H3,(H,19,22).
What are the key properties of N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide?
N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide has a molecular weight of 347.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)phenyl]-4-methylthiadiazole-5-carbothioamide is sourced from PubChem (CID 135153535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).