1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea

C13H13BrCl2N4S — CID 19399081

IUPAC1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C13H13BrCl2N4S/c1-2-17-13(21)18-12-10(14)7-20(19-12)6-8-3-4-9(15)5-11(8)16/h3-5,7H,2,6H2,1H3,(H2,17,18,19,21)
InChIKeyIEHZKYIDWGOPBD-UHFFFAOYSA-N
MW408.15 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea

1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea (PubChem CID 19399081) has the molecular formula C13H13BrCl2N4S and a molecular weight of 408.15 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
PubChem CID19399081
Molecular FormulaC13H13BrCl2N4S
Molecular Weight408.15 g/mol
Exact Mass405.94
IUPAC Name1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C13H13BrCl2N4S/c1-2-17-13(21)18-12-10(14)7-20(19-12)6-8-3-4-9(15)5-11(8)16/h3-5,7H,2,6H2,1H3,(H2,17,18,19,21)
InChIKeyIEHZKYIDWGOPBD-UHFFFAOYSA-N
XLogP4.31
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.15
LogP ≤ 54.31
H-Bond Donors ≤ 52
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-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19399092
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
CID 17266174
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19397460
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
CID 22206646
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19397193
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
The IUPAC name of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea (CID 19399081) is 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
The canonical SMILES for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea is CCNC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
The InChIKey is IEHZKYIDWGOPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N4S/c1-2-17-13(21)18-12-10(14)7-20(19-12)6-8-3-4-9(15)5-11(8)16/h3-5,7H,2,6H2,1H3,(H2,17,18,19,21).
What are the key properties of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea has a molecular weight of 408.15 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea is sourced from PubChem (CID 19399081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).