1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea

C14H16BrClN4S — CID 19394949

IUPAC1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H16BrClN4S/c1-9(2)17-14(21)18-13-12(15)8-20(19-13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,17,18,19,21)
InChIKeyUBALTKHHGMNCPP-UHFFFAOYSA-N
MW387.73 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea (PubChem CID 19394949) has the molecular formula C14H16BrClN4S and a molecular weight of 387.73 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
PubChem CID19394949
Molecular FormulaC14H16BrClN4S
Molecular Weight387.73 g/mol
Exact Mass386.00
IUPAC Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H16BrClN4S/c1-9(2)17-14(21)18-13-12(15)8-20(19-13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,17,18,19,21)
InChIKeyUBALTKHHGMNCPP-UHFFFAOYSA-N
XLogP4.04
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.73
LogP ≤ 54.04
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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea
CID 19676880
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
CID 19399529
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397308
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19284399
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19284413
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19676892
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea (CID 19394949) is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nn(Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
The InChIKey is UBALTKHHGMNCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN4S/c1-9(2)17-14(21)18-13-12(15)8-20(19-13)7-10-3-5-11(16)6-4-10/h3-6,8-9H,7H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea has a molecular weight of 387.73 g/mol, XLogP of 4.04, 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-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 19394949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).