1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea

C13H20F2N4O2S — CID 146103717

IUPAC1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea
SMILESCn1cc(NC(=O)NCCOC2CCSCC2)c(C(F)F)n1
InChIInChI=1S/C13H20F2N4O2S/c1-19-8-10(11(18-19)12(14)15)17-13(20)16-4-5-21-9-2-6-22-7-3-9/h8-9,12H,2-7H2,1H3,(H2,16,17,20)
InChIKeyNVAAHTRACPXZRF-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.39
Rot. Bonds6

About 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea (PubChem CID 146103717) has the molecular formula C13H20F2N4O2S and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea
PubChem CID146103717
Molecular FormulaC13H20F2N4O2S
Molecular Weight334.39 g/mol
Exact Mass334.13
IUPAC Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea
SMILESCn1cc(NC(=O)NCCOC2CCSCC2)c(C(F)F)n1
InChIInChI=1S/C13H20F2N4O2S/c1-19-8-10(11(18-19)12(14)15)17-13(20)16-4-5-21-9-2-6-22-7-3-9/h8-9,12H,2-7H2,1H3,(H2,16,17,20)
InChIKeyNVAAHTRACPXZRF-UHFFFAOYSA-N
XLogP2.39
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea (CID 146103717) is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea is Cn1cc(NC(=O)NCCOC2CCSCC2)c(C(F)F)n1.
What is the InChIKey of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea?
The InChIKey is NVAAHTRACPXZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2S/c1-19-8-10(11(18-19)12(14)15)17-13(20)16-4-5-21-9-2-6-22-7-3-9/h8-9,12H,2-7H2,1H3,(H2,16,17,20).
What are the key properties of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea?
1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea has a molecular weight of 334.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea is sourced from PubChem (CID 146103717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).