1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea

C17H19BrN6S — CID 19572053

IUPAC1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1cc(Br)c(CNC(=S)Nc2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C17H19BrN6S/c1-2-23-12-15(18)16(22-23)9-19-17(25)21-14-8-20-24(11-14)10-13-6-4-3-5-7-13/h3-8,11-12H,2,9-10H2,1H3,(H2,19,21,25)
InChIKeyBLSOWYKQMMSUDQ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.40
Rot. Bonds6

About 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea

1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19572053) has the molecular formula C17H19BrN6S and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
PubChem CID19572053
Molecular FormulaC17H19BrN6S
Molecular Weight419.35 g/mol
Exact Mass418.06
IUPAC Name1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1cc(Br)c(CNC(=S)Nc2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C17H19BrN6S/c1-2-23-12-15(18)16(22-23)9-19-17(25)21-14-8-20-24(11-14)10-13-6-4-3-5-7-13/h3-8,11-12H,2,9-10H2,1H3,(H2,19,21,25)
InChIKeyBLSOWYKQMMSUDQ-UHFFFAOYSA-N
XLogP3.40
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 19572008
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333434
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
CID 19572034
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dichlorophenyl)thiourea
CID 19572007
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19267428

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea (CID 19572053) is 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea is CCn1cc(Br)c(CNC(=S)Nc2cnn(Cc3ccccc3)c2)n1.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is BLSOWYKQMMSUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6S/c1-2-23-12-15(18)16(22-23)9-19-17(25)21-14-8-20-24(11-14)10-13-6-4-3-5-7-13/h3-8,11-12H,2,9-10H2,1H3,(H2,19,21,25).
What are the key properties of 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea?
1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 419.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19572053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).