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

C13H21F3N4S — CID 17283769

IUPAC1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=S)NCC(C)C
InChIInChI=1S/C13H21F3N4S/c1-9(2)8-18-12(21)17-5-4-6-20-10(3)7-11(19-20)13(14,15)16/h7,9H,4-6,8H2,1-3H3,(H2,17,18,21)
InChIKeyITWQWQOGKAFRKF-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.72
Rot. Bonds6

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

1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 17283769) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID17283769
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=S)NCC(C)C
InChIInChI=1S/C13H21F3N4S/c1-9(2)8-18-12(21)17-5-4-6-20-10(3)7-11(19-20)13(14,15)16/h7,9H,4-6,8H2,1-3H3,(H2,17,18,21)
InChIKeyITWQWQOGKAFRKF-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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

3-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propan-1-amine
CID 7018524
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methylpropan-1-amine
CID 23006131
N-allyl-N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thiourea
CID 2205947
4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 843430
3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropan-1-amine
CID 19616567
1-[(2R)-3-(dimethylsulfamoylamino)-2-methylpropyl]-3-methyl-5-(trifluoromethyl)pyrazole
CID 164637095
1-Cyclohexyl-3-[2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 17026395
{2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}amine
CID 19615492
1-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]propane-2-thione
CID 57742207
N'-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine
CID 70458228
N'-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]ethane-1,2-diamine
CID 70458359
1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine
CID 118360210

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 17283769) is 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1cc(C(F)(F)F)nn1CCCNC(=S)NCC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is ITWQWQOGKAFRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-9(2)8-18-12(21)17-5-4-6-20-10(3)7-11(19-20)13(14,15)16/h7,9H,4-6,8H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 322.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 17283769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).