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

C13H13BrClFN4S — CID 19572008

IUPAC1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESCCn1cc(Br)c(CNC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13BrClFN4S/c1-2-20-7-9(14)12(19-20)6-17-13(21)18-8-3-4-11(16)10(15)5-8/h3-5,7H,2,6H2,1H3,(H2,17,18,21)
InChIKeyCMJNCOGLXNNWIW-UHFFFAOYSA-N
MW391.70 g/mol
LogP3.94
Rot. Bonds4

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

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 19572008) has the molecular formula C13H13BrClFN4S and a molecular weight of 391.70 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID19572008
Molecular FormulaC13H13BrClFN4S
Molecular Weight391.70 g/mol
Exact Mass389.97
IUPAC Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESCCn1cc(Br)c(CNC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13BrClFN4S/c1-2-20-7-9(14)12(19-20)6-17-13(21)18-8-3-4-11(16)10(15)5-8/h3-5,7H,2,6H2,1H3,(H2,17,18,21)
InChIKeyCMJNCOGLXNNWIW-UHFFFAOYSA-N
XLogP3.94
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 53.94
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-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
CID 19572034
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dichlorophenyl)thiourea
CID 19572007
1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
CID 19572053
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea
CID 19571953
1-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
CID 19462741
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 19571998
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea (CID 19572008) is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea is CCn1cc(Br)c(CNC(=S)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is CMJNCOGLXNNWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN4S/c1-2-20-7-9(14)12(19-20)6-17-13(21)18-8-3-4-11(16)10(15)5-8/h3-5,7H,2,6H2,1H3,(H2,17,18,21).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 391.70 g/mol, XLogP of 3.94, 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-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 19572008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).