2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide

C16H19F2N3OS2 — CID 2100717

IUPAC2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide
SMILESCCN(CC)c1nc(C)c(C(=S)Nc2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C16H19F2N3OS2/c1-4-21(5-2)16-19-10(3)13(24-16)14(23)20-11-6-8-12(9-7-11)22-15(17)18/h6-9,15H,4-5H2,1-3H3,(H,20,23)
InChIKeyFWCFSXQGTIZHJY-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.69
Rot. Bonds7

About 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide

2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide (PubChem CID 2100717) has the molecular formula C16H19F2N3OS2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide
PubChem CID2100717
Molecular FormulaC16H19F2N3OS2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide
SMILESCCN(CC)c1nc(C)c(C(=S)Nc2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C16H19F2N3OS2/c1-4-21(5-2)16-19-10(3)13(24-16)14(23)20-11-6-8-12(9-7-11)22-15(17)18/h6-9,15H,4-5H2,1-3H3,(H,20,23)
InChIKeyFWCFSXQGTIZHJY-UHFFFAOYSA-N
XLogP4.69
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide (CID 2100717) is 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide is CCN(CC)c1nc(C)c(C(=S)Nc2ccc(OC(F)F)cc2)s1.
What is the InChIKey of 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide?
The InChIKey is FWCFSXQGTIZHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS2/c1-4-21(5-2)16-19-10(3)13(24-16)14(23)20-11-6-8-12(9-7-11)22-15(17)18/h6-9,15H,4-5H2,1-3H3,(H,20,23).
What are the key properties of 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide?
2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide has a molecular weight of 371.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 2100717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).