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

C20H24Cl2N6S — CID 19324975

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)c(C)n1
InChIInChI=1S/C20H24Cl2N6S/c1-5-27-11-16(12(2)25-27)9-23-20(29)24-19-13(3)26-28(14(19)4)10-15-6-7-17(21)18(22)8-15/h6-8,11H,5,9-10H2,1-4H3,(H2,23,24,29)
InChIKeyAPHMCMFQDOWPDF-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.87
Rot. Bonds6

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

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324975) has the molecular formula C20H24Cl2N6S and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19324975
Molecular FormulaC20H24Cl2N6S
Molecular Weight451.43 g/mol
Exact Mass450.12
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)c(C)n1
InChIInChI=1S/C20H24Cl2N6S/c1-5-27-11-16(12(2)25-27)9-23-20(29)24-19-13(3)26-28(14(19)4)10-15-6-7-17(21)18(22)8-15/h6-8,11H,5,9-10H2,1-4H3,(H2,23,24,29)
InChIKeyAPHMCMFQDOWPDF-UHFFFAOYSA-N
XLogP4.87
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.87
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-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19344289
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571916
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325036
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-prop-2-enylthiourea
CID 19677742
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
1-(3-chloro-4-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677727
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334409
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19324975) is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)c(C)n1.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is APHMCMFQDOWPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6S/c1-5-27-11-16(12(2)25-27)9-23-20(29)24-19-13(3)26-28(14(19)4)10-15-6-7-17(21)18(22)8-15/h6-8,11H,5,9-10H2,1-4H3,(H2,23,24,29).
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 451.43 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).