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

C16H17Cl2F3N4S — CID 2204554

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H17Cl2F3N4S/c1-10-13(18)14(16(19,20)21)24-25(10)8-2-7-22-15(26)23-9-11-3-5-12(17)6-4-11/h3-6H,2,7-9H2,1H3,(H2,22,23,26)
InChIKeyJXGHZFQWZCNLGM-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.57
Rot. Bonds6

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 2204554) has the molecular formula C16H17Cl2F3N4S and a molecular weight of 425.31 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID2204554
Molecular FormulaC16H17Cl2F3N4S
Molecular Weight425.31 g/mol
Exact Mass424.05
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H17Cl2F3N4S/c1-10-13(18)14(16(19,20)21)24-25(10)8-2-7-22-15(26)23-9-11-3-5-12(17)6-4-11/h3-6H,2,7-9H2,1H3,(H2,22,23,26)
InChIKeyJXGHZFQWZCNLGM-UHFFFAOYSA-N
XLogP4.57
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.57
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-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea (CID 2204554) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea is Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is JXGHZFQWZCNLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N4S/c1-10-13(18)14(16(19,20)21)24-25(10)8-2-7-22-15(26)23-9-11-3-5-12(17)6-4-11/h3-6H,2,7-9H2,1H3,(H2,22,23,26).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 425.31 g/mol, XLogP of 4.57, 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-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 2204554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).