3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea

C18H20BrClN6S — CID 19454139

IUPAC3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
SMILESCc1c(CN(C)C(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)cnn1C
InChIInChI=1S/C18H20BrClN6S/c1-12-14(8-21-25(12)3)9-24(2)18(27)22-17-15(19)11-26(23-17)10-13-6-4-5-7-16(13)20/h4-8,11H,9-10H2,1-3H3,(H,22,23,27)
InChIKeyNYZZWEQUKQTBIP-UHFFFAOYSA-N
MW467.82 g/mol
LogP4.22
Rot. Bonds5

About 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea

3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea (PubChem CID 19454139) has the molecular formula C18H20BrClN6S and a molecular weight of 467.82 g/mol. Its IUPAC name is 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
PubChem CID19454139
Molecular FormulaC18H20BrClN6S
Molecular Weight467.82 g/mol
Exact Mass466.03
IUPAC Name3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
SMILESCc1c(CN(C)C(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)cnn1C
InChIInChI=1S/C18H20BrClN6S/c1-12-14(8-21-25(12)3)9-24(2)18(27)22-17-15(19)11-26(23-17)10-13-6-4-5-7-16(13)20/h4-8,11H,9-10H2,1-3H3,(H,22,23,27)
InChIKeyNYZZWEQUKQTBIP-UHFFFAOYSA-N
XLogP4.22
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.82
LogP ≤ 54.22
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 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea (CID 19454139) is 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea is Cc1c(CN(C)C(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)cnn1C.
What is the InChIKey of 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
The InChIKey is NYZZWEQUKQTBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN6S/c1-12-14(8-21-25(12)3)9-24(2)18(27)22-17-15(19)11-26(23-17)10-13-6-4-5-7-16(13)20/h4-8,11H,9-10H2,1-3H3,(H,22,23,27).
What are the key properties of 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?
3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea has a molecular weight of 467.82 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19454139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).