1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

C21H22BrClN4OS — CID 46495119

IUPAC1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCC(Cl)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22BrClN4OS/c1-14-19(20(28)27(26(14)2)18-6-4-3-5-7-18)25-21(29)24-13-17(23)12-15-8-10-16(22)11-9-15/h3-11,17H,12-13H2,1-2H3,(H2,24,25,29)
InChIKeyBWNVPIPTLIQUFF-UHFFFAOYSA-N
MW493.86 g/mol
LogP4.38
Rot. Bonds6

About 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 46495119) has the molecular formula C21H22BrClN4OS and a molecular weight of 493.86 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
PubChem CID46495119
Molecular FormulaC21H22BrClN4OS
Molecular Weight493.86 g/mol
Exact Mass492.04
IUPAC Name1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)NCC(Cl)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22BrClN4OS/c1-14-19(20(28)27(26(14)2)18-6-4-3-5-7-18)25-21(29)24-13-17(23)12-15-8-10-16(22)11-9-15/h3-11,17H,12-13H2,1-2H3,(H2,24,25,29)
InChIKeyBWNVPIPTLIQUFF-UHFFFAOYSA-N
XLogP4.38
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1-hydroxybutan-2-yl)thiourea
CID 23796444
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
CID 9053017
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methylphenyl)thiourea
CID 1341532
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-1-propan-2-ylthiourea
CID 23876878
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
CID 15988896
2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
CID 110839502
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 46495119) is 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is Cc1c(NC(=S)NCC(Cl)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The InChIKey is BWNVPIPTLIQUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4OS/c1-14-19(20(28)27(26(14)2)18-6-4-3-5-7-18)25-21(29)24-13-17(23)12-15-8-10-16(22)11-9-15/h3-11,17H,12-13H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 493.86 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-2-chloropropyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 46495119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).