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

C11H17F3N4OS — CID 19446002

IUPAC1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N4OS/c1-3-8(2)16-10(20)17-9-4-15-18(5-9)7-19-6-11(12,13)14/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,20)
InChIKeyKAMSOSBRQNVJNN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.50
Rot. Bonds6

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

1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19446002) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19446002
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N4OS/c1-3-8(2)16-10(20)17-9-4-15-18(5-9)7-19-6-11(12,13)14/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,20)
InChIKeyKAMSOSBRQNVJNN-UHFFFAOYSA-N
XLogP2.50
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.50
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
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-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
1-Propyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446006
1-Methyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446010

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19446002) is 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CCC(C)NC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is KAMSOSBRQNVJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-3-8(2)16-10(20)17-9-4-15-18(5-9)7-19-6-11(12,13)14/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 310.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19446002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).