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

C18H21FN6S — CID 4777012

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
SMILESCc1c(CN(C)C(=S)Nc2cnn(Cc3cccc(F)c3)c2)cnn1C
InChIInChI=1S/C18H21FN6S/c1-13-15(8-20-24(13)3)11-23(2)18(26)22-17-9-21-25(12-17)10-14-5-4-6-16(19)7-14/h4-9,12H,10-11H2,1-3H3,(H,22,26)
InChIKeyFGOXKBZQTXMHAL-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.94
Rot. Bonds5

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

1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea (PubChem CID 4777012) has the molecular formula C18H21FN6S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
PubChem CID4777012
Molecular FormulaC18H21FN6S
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
SMILESCc1c(CN(C)C(=S)Nc2cnn(Cc3cccc(F)c3)c2)cnn1C
InChIInChI=1S/C18H21FN6S/c1-13-15(8-20-24(13)3)11-23(2)18(26)22-17-9-21-25(12-17)10-14-5-4-6-16(19)7-14/h4-9,12H,10-11H2,1-3H3,(H,22,26)
InChIKeyFGOXKBZQTXMHAL-UHFFFAOYSA-N
XLogP2.94
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.94
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-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea (CID 4777012) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea is Cc1c(CN(C)C(=S)Nc2cnn(Cc3cccc(F)c3)c2)cnn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
The InChIKey is FGOXKBZQTXMHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6S/c1-13-15(8-20-24(13)3)11-23(2)18(26)22-17-9-21-25(12-17)10-14-5-4-6-16(19)7-14/h4-9,12H,10-11H2,1-3H3,(H,22,26).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea has a molecular weight of 372.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea is sourced from PubChem (CID 4777012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).