1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea

C18H20Cl2N6S — CID 19342779

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=S)Nc1cnn(C)c1C
InChIInChI=1S/C18H20Cl2N6S/c1-10-17(23-18(27)22-16-8-21-25(4)11(16)2)12(3)26(24-10)9-13-14(19)6-5-7-15(13)20/h5-8H,9H2,1-4H3,(H2,22,23,27)
InChIKeyBKRCKAHSOKLUHZ-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.71
Rot. Bonds4

About 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea

1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 19342779) has the molecular formula C18H20Cl2N6S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
PubChem CID19342779
Molecular FormulaC18H20Cl2N6S
Molecular Weight423.37 g/mol
Exact Mass422.08
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=S)Nc1cnn(C)c1C
InChIInChI=1S/C18H20Cl2N6S/c1-10-17(23-18(27)22-16-8-21-25(4)11(16)2)12(3)26(24-10)9-13-14(19)6-5-7-15(13)20/h5-8H,9H2,1-4H3,(H2,22,23,27)
InChIKeyBKRCKAHSOKLUHZ-UHFFFAOYSA-N
XLogP4.71
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.71
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-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19344440
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 19679277
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 19342860
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4620973
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19342765
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22202990
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494122
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
CID 19677881
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326731
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19343005
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405462

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (CID 19342779) is 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=S)Nc1cnn(C)c1C.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is BKRCKAHSOKLUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6S/c1-10-17(23-18(27)22-16-8-21-25(4)11(16)2)12(3)26(24-10)9-13-14(19)6-5-7-15(13)20/h5-8H,9H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 423.37 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19342779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).