1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea

C13H20ClF3N4S — CID 19572855

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCC(C)C
InChIInChI=1S/C13H20ClF3N4S/c1-8(2)7-19-12(22)18-5-4-6-21-9(3)10(14)11(20-21)13(15,16)17/h8H,4-7H2,1-3H3,(H2,18,19,22)
InChIKeyZTCWDYUNFSIBTA-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.37
Rot. Bonds6

About 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea (PubChem CID 19572855) has the molecular formula C13H20ClF3N4S and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea
PubChem CID19572855
Molecular FormulaC13H20ClF3N4S
Molecular Weight356.85 g/mol
Exact Mass356.10
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCC(C)C
InChIInChI=1S/C13H20ClF3N4S/c1-8(2)7-19-12(22)18-5-4-6-21-9(3)10(14)11(20-21)13(15,16)17/h8H,4-7H2,1-3H3,(H2,18,19,22)
InChIKeyZTCWDYUNFSIBTA-UHFFFAOYSA-N
XLogP3.37
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea (CID 19572855) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCC(C)C.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea?
The InChIKey is ZTCWDYUNFSIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF3N4S/c1-8(2)7-19-12(22)18-5-4-6-21-9(3)10(14)11(20-21)13(15,16)17/h8H,4-7H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea has a molecular weight of 356.85 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19572855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).