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

C20H24Cl2N6S — CID 19572989

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1
InChIInChI=1S/C20H24Cl2N6S/c1-13-10-24-27(11-13)8-4-7-23-20(29)25-19-14(2)26-28(15(19)3)12-16-5-6-17(21)9-18(16)22/h5-6,9-11H,4,7-8,12H2,1-3H3,(H2,23,25,29)
InChIKeyDHORCJJTFMCUFT-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.74
Rot. Bonds7

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

1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 19572989) has the molecular formula C20H24Cl2N6S and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
PubChem CID19572989
Molecular FormulaC20H24Cl2N6S
Molecular Weight451.43 g/mol
Exact Mass450.12
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1
InChIInChI=1S/C20H24Cl2N6S/c1-13-10-24-27(11-13)8-4-7-23-20(29)25-19-14(2)26-28(15(19)3)12-16-5-6-17(21)9-18(16)22/h5-6,9-11H,4,7-8,12H2,1-3H3,(H2,23,25,29)
InChIKeyDHORCJJTFMCUFT-UHFFFAOYSA-N
XLogP4.74
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334156
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573164
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526401
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19677805
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334461
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19445582
1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]urea
CID 60610484
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
CID 19677783

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (CID 19572989) is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is Cc1cnn(CCCNC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is DHORCJJTFMCUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6S/c1-13-10-24-27(11-13)8-4-7-23-20(29)25-19-14(2)26-28(15(19)3)12-16-5-6-17(21)9-18(16)22/h5-6,9-11H,4,7-8,12H2,1-3H3,(H2,23,25,29).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 451.43 g/mol, XLogP of 4.74, 7 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]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19572989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).