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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(Difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-3-(4-methoxy-1,1-dioxothiolan-3-yl)urea
CID 132326332
N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{2-[(trifluoromethyl)thio]ethyl}urea
CID 72848515
N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-(methoxymethyl)morpholine-4-carboxamide
CID 138025210
1-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 146091866
1-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]urea
CID 146100823
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-(1-oxa-9-thia-4-azaspiro[5.5]undecan-4-yl)-2-oxoacetamide
CID 146105545
1-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-3-(1,3-dioxan-4-ylmethyl)urea
CID 167918374
N-[3-(cyclohexylthio)propyl]-N'-(1,3-dimethyl-1H-pyrazol-4-yl)urea
CID 74249616
(2S,6R)-N-(1,3-dimethylpyrazol-4-yl)-2,6-dimethylmorpholine-4-carboxamide
CID 99828515
1-(1,3-Dimethylpyrazol-4-yl)-3-(thian-4-yl)urea
CID 99828736
N-[2-(cyclohexylthio)ethyl]-N'-(1,5-dimethyl-1H-pyrazol-4-yl)urea
CID 118768580
N'-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea
CID 118794708

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).