1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea

C13H13BrCl2N4S — CID 19572034

IUPAC1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
SMILESCCn1cc(Br)c(CNC(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C13H13BrCl2N4S/c1-2-20-7-9(14)12(19-20)6-17-13(21)18-11-4-3-8(15)5-10(11)16/h3-5,7H,2,6H2,1H3,(H2,17,18,21)
InChIKeyPQDOBBJOQKBFPS-UHFFFAOYSA-N
MW408.15 g/mol
LogP4.46
Rot. Bonds4

About 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 19572034) has the molecular formula C13H13BrCl2N4S and a molecular weight of 408.15 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
PubChem CID19572034
Molecular FormulaC13H13BrCl2N4S
Molecular Weight408.15 g/mol
Exact Mass405.94
IUPAC Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
SMILESCCn1cc(Br)c(CNC(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C13H13BrCl2N4S/c1-2-20-7-9(14)12(19-20)6-17-13(21)18-11-4-3-8(15)5-10(11)16/h3-5,7H,2,6H2,1H3,(H2,17,18,21)
InChIKeyPQDOBBJOQKBFPS-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dichlorophenyl)thiourea
CID 19572007
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 19572008
1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
CID 19572053
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 19571998
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-(2,4-dichlorophenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 4572948
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 19333183
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19333314

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea (CID 19572034) is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea is CCn1cc(Br)c(CNC(=S)Nc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is PQDOBBJOQKBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N4S/c1-2-20-7-9(14)12(19-20)6-17-13(21)18-11-4-3-8(15)5-10(11)16/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-(2,4-dichlorophenyl)thiourea?
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 408.15 g/mol, XLogP of 4.46, 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-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19572034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).