3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea

C19H23BrN6S — CID 19464923

IUPAC3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C19H23BrN6S/c1-13-18(14(2)26(23-13)11-15-8-6-5-7-9-15)22-19(27)24(3)12-17-16(20)10-21-25(17)4/h5-10H,11-12H2,1-4H3,(H,22,27)
InChIKeyWCAPHGAEVVHRCG-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.87
Rot. Bonds5

About 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea

3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea (PubChem CID 19464923) has the molecular formula C19H23BrN6S and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
PubChem CID19464923
Molecular FormulaC19H23BrN6S
Molecular Weight447.41 g/mol
Exact Mass446.09
IUPAC Name3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C19H23BrN6S/c1-13-18(14(2)26(23-13)11-15-8-6-5-7-9-15)22-19(27)24(3)12-17-16(20)10-21-25(17)4/h5-10H,11-12H2,1-4H3,(H,22,27)
InChIKeyWCAPHGAEVVHRCG-UHFFFAOYSA-N
XLogP3.87
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
CID 19454148
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 19464871
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
CID 19464884
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 19458448
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464930
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496108
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylthiourea
CID 19454218
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
CID 19464874
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456049

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea (CID 19464923) is 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea is Cc1nn(Cc2ccccc2)c(C)c1NC(=S)N(C)Cc1c(Br)cnn1C.
What is the InChIKey of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea?
The InChIKey is WCAPHGAEVVHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6S/c1-13-18(14(2)26(23-13)11-15-8-6-5-7-9-15)22-19(27)24(3)12-17-16(20)10-21-25(17)4/h5-10H,11-12H2,1-4H3,(H,22,27).
What are the key properties of 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea?
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea has a molecular weight of 447.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19464923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).