1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea

C12H11BrClFN4S — CID 19326989

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11BrClFN4S/c1-19-11(8(13)5-17-19)6-16-12(20)18-7-2-3-10(15)9(14)4-7/h2-5H,6H2,1H3,(H2,16,18,20)
InChIKeyRLKYHUFSQBEJAJ-UHFFFAOYSA-N
MW377.67 g/mol
LogP3.46
Rot. Bonds3

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 19326989) has the molecular formula C12H11BrClFN4S and a molecular weight of 377.67 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID19326989
Molecular FormulaC12H11BrClFN4S
Molecular Weight377.67 g/mol
Exact Mass375.96
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11BrClFN4S/c1-19-11(8(13)5-17-19)6-16-12(20)18-7-2-3-10(15)9(14)4-7/h2-5H,6H2,1H3,(H2,16,18,20)
InChIKeyRLKYHUFSQBEJAJ-UHFFFAOYSA-N
XLogP3.46
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea (CID 19326989) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea is Cn1ncc(Br)c1CNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is RLKYHUFSQBEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN4S/c1-19-11(8(13)5-17-19)6-16-12(20)18-7-2-3-10(15)9(14)4-7/h2-5H,6H2,1H3,(H2,16,18,20).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 377.67 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 19326989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).