1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C13H20ClF3N4S — CID 19572858

IUPAC1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C13H20ClF3N4S/c1-3-4-6-18-12(22)19-7-5-8-21-9(2)10(14)11(20-21)13(15,16)17/h3-8H2,1-2H3,(H2,18,19,22)
InChIKeyGDQSXRUFTUKNGI-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.52
Rot. Bonds7

About 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19572858) has the molecular formula C13H20ClF3N4S and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19572858
Molecular FormulaC13H20ClF3N4S
Molecular Weight356.85 g/mol
Exact Mass356.10
IUPAC Name1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C13H20ClF3N4S/c1-3-4-6-18-12(22)19-7-5-8-21-9(2)10(14)11(20-21)13(15,16)17/h3-8H2,1-2H3,(H2,18,19,22)
InChIKeyGDQSXRUFTUKNGI-UHFFFAOYSA-N
XLogP3.52
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
CID 2169111
N-{3-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propyl}-N'-cyclohexylurea
CID 17020521
1-[[4-Chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 59833732
1-[[4-Chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 59833758
1-[[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 71053756
1-[[4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 71056352
1-[[4-Chloro-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-methylurea
CID 117670317
2-[4-Chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 140140921
1-[[4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-methylurea;ethane
CID 142843248
1-[[4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea;ethane
CID 142843293
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanamine;ethane;propane
CID 142843305
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 153869832

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19572858) is 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is GDQSXRUFTUKNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF3N4S/c1-3-4-6-18-12(22)19-7-5-8-21-9(2)10(14)11(20-21)13(15,16)17/h3-8H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 356.85 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19572858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).