1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C13H21F3N4S — CID 19334205

IUPAC1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCC(C)NC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C13H21F3N4S/c1-4-9(2)18-12(21)17-6-5-7-20-10(3)8-11(19-20)13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,21)
InChIKeySCFBKRZSTSNESK-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.86
Rot. Bonds6

About 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334205) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334205
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCC(C)NC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C13H21F3N4S/c1-4-9(2)18-12(21)17-6-5-7-20-10(3)8-11(19-20)13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,21)
InChIKeySCFBKRZSTSNESK-UHFFFAOYSA-N
XLogP2.86
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.86
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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-phenylthiourea
CID 19334188
1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334201
1-(2,4-difluorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 17266651
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534766
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
2-(4-bromopyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19537627
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
CID 2225442
1-(4-chlorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19333992
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19564365
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19333996
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19516627

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334205) is 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCC(C)NC(=S)NCCCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is SCFBKRZSTSNESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-4-9(2)18-12(21)17-6-5-7-20-10(3)8-11(19-20)13(14,15)16/h8-9H,4-7H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 322.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).