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

C8H11F3N4OS — CID 19446010

IUPAC1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C8H11F3N4OS/c1-12-7(17)14-6-2-13-15(3-6)5-16-4-8(9,10)11/h2-3H,4-5H2,1H3,(H2,12,14,17)
InChIKeyUQIOQNMDNZVYBX-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.34
Rot. Bonds4

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

1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19446010) has the molecular formula C8H11F3N4OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19446010
Molecular FormulaC8H11F3N4OS
Molecular Weight268.26 g/mol
Exact Mass268.06
IUPAC Name1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C8H11F3N4OS/c1-12-7(17)14-6-2-13-15(3-6)5-16-4-8(9,10)11/h2-3H,4-5H2,1H3,(H2,12,14,17)
InChIKeyUQIOQNMDNZVYBX-UHFFFAOYSA-N
XLogP1.34
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-1H-pyrazol-4-yl)thiourea
CID 43535092
N-(1-ethyl-1H-pyrazol-4-yl)-N'-(2,2,2-trifluoroethyl)urea
CID 74237317
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-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-amine
CID 7017659
1-(Oxolan-2-ylmethyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445986
1-(3-Methoxypropyl)-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19445989
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19446010) is 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is UQIOQNMDNZVYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4OS/c1-12-7(17)14-6-2-13-15(3-6)5-16-4-8(9,10)11/h2-3H,4-5H2,1H3,(H2,12,14,17).
What are the key properties of 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 268.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19446010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).