1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea

C22H29FN6S — CID 19454218

IUPAC1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea
SMILESCCn1nc(C)c(CN(C)C(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C
InChIInChI=1S/C22H29FN6S/c1-7-28-16(4)20(14(2)25-28)13-27(6)22(30)24-21-15(3)26-29(17(21)5)12-18-8-10-19(23)11-9-18/h8-11H,7,12-13H2,1-6H3,(H,24,30)
InChIKeyQVLPQKLCRIYIJJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.35
Rot. Bonds6

About 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea (PubChem CID 19454218) has the molecular formula C22H29FN6S and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea.

Molecular Properties

Compound Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea
PubChem CID19454218
Molecular FormulaC22H29FN6S
Molecular Weight428.58 g/mol
Exact Mass428.22
IUPAC Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea
SMILESCCn1nc(C)c(CN(C)C(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C
InChIInChI=1S/C22H29FN6S/c1-7-28-16(4)20(14(2)25-28)13-27(6)22(30)24-21-15(3)26-29(17(21)5)12-18-8-10-19(23)11-9-18/h8-11H,7,12-13H2,1-6H3,(H,24,30)
InChIKeyQVLPQKLCRIYIJJ-UHFFFAOYSA-N
XLogP4.35
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea?
The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea (CID 19454218) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea.
What is the SMILES notation for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea?
The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea is CCn1nc(C)c(CN(C)C(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C.
What is the InChIKey of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea?
The InChIKey is QVLPQKLCRIYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6S/c1-7-28-16(4)20(14(2)25-28)13-27(6)22(30)24-21-15(3)26-29(17(21)5)12-18-8-10-19(23)11-9-18/h8-11H,7,12-13H2,1-6H3,(H,24,30).
What are the key properties of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea?
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea has a molecular weight of 428.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea is sourced from PubChem (CID 19454218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).