1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C11H17F3N4O2S — CID 19445989

IUPAC1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N4O2S/c1-19-4-2-3-15-10(21)17-9-5-16-18(6-9)8-20-7-11(12,13)14/h5-6H,2-4,7-8H2,1H3,(H2,15,17,21)
InChIKeyLKYOTPUCYXXWKJ-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.74
Rot. Bonds8

About 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445989) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445989
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N4O2S/c1-19-4-2-3-15-10(21)17-9-5-16-18(6-9)8-20-7-11(12,13)14/h5-6H,2-4,7-8H2,1H3,(H2,15,17,21)
InChIKeyLKYOTPUCYXXWKJ-UHFFFAOYSA-N
XLogP1.74
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-isopropoxypropyl)-N'-(1-methyl-1H-pyrazol-4-yl)urea
CID 72837792
1-(3-Methoxypropyl)-3-(1-methylpyrazol-4-yl)urea
CID 75414853
1-propan-2-yl-3-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}thiourea
CID 19583413
1-ethyl-3-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}thiourea
CID 19583421
1-(Oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445986
1-[3-(Dimethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445990
1-[3-(Diethylamino)propyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445991
1-(2-Methylpropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445993
1-Butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445996
1-(3-Ethoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446001
1-Butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446002
1-Propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446006

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19445989) is 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is COCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is LKYOTPUCYXXWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-19-4-2-3-15-10(21)17-9-5-16-18(6-9)8-20-7-11(12,13)14/h5-6H,2-4,7-8H2,1H3,(H2,15,17,21).
What are the key properties of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 326.34 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).