1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea

C14H21F3N4OS — CID 19334347

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H21F3N4OS/c1-22-8-6-19-13(23)18-5-2-7-21-11(10-3-4-10)9-12(20-21)14(15,16)17/h9-10H,2-8H2,1H3,(H2,18,19,23)
InChIKeyWUEILTMPGSFXKB-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.28
Rot. Bonds8

About 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea (PubChem CID 19334347) has the molecular formula C14H21F3N4OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
PubChem CID19334347
Molecular FormulaC14H21F3N4OS
Molecular Weight350.41 g/mol
Exact Mass350.14
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C14H21F3N4OS/c1-22-8-6-19-13(23)18-5-2-7-21-11(10-3-4-10)9-12(20-21)14(15,16)17/h9-10H,2-8H2,1H3,(H2,18,19,23)
InChIKeyWUEILTMPGSFXKB-UHFFFAOYSA-N
XLogP2.28
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-(2-methoxyethyl)urea
CID 71807788
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea
CID 17300729
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
CID 19334471
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279711
4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769806
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769583
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-fluorobenzamide
CID 19297898
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methylpyrazole-3-carboxamide
CID 17020642
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19334352
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-fluorophenyl)urea
CID 17374525

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea (CID 19334347) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is WUEILTMPGSFXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS/c1-22-8-6-19-13(23)18-5-2-7-21-11(10-3-4-10)9-12(20-21)14(15,16)17/h9-10H,2-8H2,1H3,(H2,18,19,23).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 350.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19334347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).