1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea

C18H20BrClN6S — CID 19415199

IUPAC1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
SMILESCCn1nccc1C(C)NC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C18H20BrClN6S/c1-3-26-16(8-9-21-26)12(2)22-18(27)23-17-14(19)11-25(24-17)10-13-6-4-5-7-15(13)20/h4-9,11-12H,3,10H2,1-2H3,(H2,22,23,24,27)
InChIKeyJLHMMPABIZBEGO-UHFFFAOYSA-N
MW467.82 g/mol
LogP4.61
Rot. Bonds6

About 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea (PubChem CID 19415199) has the molecular formula C18H20BrClN6S and a molecular weight of 467.82 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
PubChem CID19415199
Molecular FormulaC18H20BrClN6S
Molecular Weight467.82 g/mol
Exact Mass466.03
IUPAC Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
SMILESCCn1nccc1C(C)NC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C18H20BrClN6S/c1-3-26-16(8-9-21-26)12(2)22-18(27)23-17-14(19)11-25(24-17)10-13-6-4-5-7-15(13)20/h4-9,11-12H,3,10H2,1-2H3,(H2,22,23,24,27)
InChIKeyJLHMMPABIZBEGO-UHFFFAOYSA-N
XLogP4.61
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.82
LogP ≤ 54.61
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-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415186
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324914
3-[5-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490143
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569908
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573118
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19397058

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea (CID 19415199) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea is CCn1nccc1C(C)NC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
The InChIKey is JLHMMPABIZBEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN6S/c1-3-26-16(8-9-21-26)12(2)22-18(27)23-17-14(19)11-25(24-17)10-13-6-4-5-7-15(13)20/h4-9,11-12H,3,10H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea?
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea has a molecular weight of 467.82 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 19415199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).