1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea

C18H20Cl2N6S — CID 19325091

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1ncc(CNC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1C
InChIInChI=1S/C18H20Cl2N6S/c1-3-26-12(2)14(8-23-26)7-21-18(27)24-16-9-22-25(11-16)10-13-4-5-15(19)6-17(13)20/h4-6,8-9,11H,3,7,10H2,1-2H3,(H2,21,24,27)
InChIKeyIBWAWGQNHYTTIE-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.25
Rot. Bonds6

About 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19325091) has the molecular formula C18H20Cl2N6S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19325091
Molecular FormulaC18H20Cl2N6S
Molecular Weight423.37 g/mol
Exact Mass422.08
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1ncc(CNC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1C
InChIInChI=1S/C18H20Cl2N6S/c1-3-26-12(2)14(8-23-26)7-21-18(27)24-16-9-22-25(11-16)10-13-4-5-15(19)6-17(13)20/h4-6,8-9,11H,3,7,10H2,1-2H3,(H2,21,24,27)
InChIKeyIBWAWGQNHYTTIE-UHFFFAOYSA-N
XLogP4.25
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326899
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19679381
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19679392
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19572831
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289692
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403561
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19325050

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea (CID 19325091) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea is CCn1ncc(CNC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1C.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is IBWAWGQNHYTTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6S/c1-3-26-12(2)14(8-23-26)7-21-18(27)24-16-9-22-25(11-16)10-13-4-5-15(19)6-17(13)20/h4-6,8-9,11H,3,7,10H2,1-2H3,(H2,21,24,27).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 423.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19325091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).