3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea

C15H19BrN4S — CID 19464930

IUPAC3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea
SMILESCCn1ncc(Br)c1CN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C15H19BrN4S/c1-3-20-14(13(16)10-18-20)11-19(2)15(21)17-9-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,17,21)
InChIKeyGUHBNPVDAUZKRO-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.17
Rot. Bonds5

About 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea

3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea (PubChem CID 19464930) has the molecular formula C15H19BrN4S and a molecular weight of 367.32 g/mol. Its IUPAC name is 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea
PubChem CID19464930
Molecular FormulaC15H19BrN4S
Molecular Weight367.32 g/mol
Exact Mass366.05
IUPAC Name3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea
SMILESCCn1ncc(Br)c1CN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C15H19BrN4S/c1-3-20-14(13(16)10-18-20)11-19(2)15(21)17-9-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,17,21)
InChIKeyGUHBNPVDAUZKRO-UHFFFAOYSA-N
XLogP3.17
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 19464871
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464923
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 19327172
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2,4-trimethylbenzamide
CID 19460411
N-[(1-ethyl-4-methylpyrazol-5-yl)methyl]-1-phenylmethanamine
CID 122166030
3-benzyl-1,1-diethylthiourea
CID 10922120
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,5-dimethyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19488120
3-benzyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785714
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
CID 19464874

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea (CID 19464930) is 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea is CCn1ncc(Br)c1CN(C)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea?
The InChIKey is GUHBNPVDAUZKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4S/c1-3-20-14(13(16)10-18-20)11-19(2)15(21)17-9-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3,(H,17,21).
What are the key properties of 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea?
3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea has a molecular weight of 367.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19464930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).