2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C16H19F2N5O2S — CID 8564500

IUPAC2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H19F2N5O2S/c1-9-14(10(2)23(3)22-9)21-13(24)8-19-16(26)20-11-4-6-12(7-5-11)25-15(17)18/h4-7,15H,8H2,1-3H3,(H,21,24)(H2,19,20,26)
InChIKeyXUEFFEJSEGRJFQ-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.56
Rot. Bonds6

About 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 8564500) has the molecular formula C16H19F2N5O2S and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID8564500
Molecular FormulaC16H19F2N5O2S
Molecular Weight383.42 g/mol
Exact Mass383.12
IUPAC Name2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CNC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H19F2N5O2S/c1-9-14(10(2)23(3)22-9)21-13(24)8-19-16(26)20-11-4-6-12(7-5-11)25-15(17)18/h4-7,15H,8H2,1-3H3,(H,21,24)(H2,19,20,26)
InChIKeyXUEFFEJSEGRJFQ-UHFFFAOYSA-N
XLogP2.56
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
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-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 8564500) is 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CNC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is XUEFFEJSEGRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2S/c1-9-14(10(2)23(3)22-9)21-13(24)8-19-16(26)20-11-4-6-12(7-5-11)25-15(17)18/h4-7,15H,8H2,1-3H3,(H,21,24)(H2,19,20,26).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 383.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 8564500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).