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

C18H20ClFN6S — CID 19342860

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C18H20ClFN6S/c1-10-16(9-25(4)23-10)21-18(27)22-17-11(2)24-26(12(17)3)8-13-14(19)6-5-7-15(13)20/h5-7,9H,8H2,1-4H3,(H2,21,22,27)
InChIKeyHUVYPSZNLNXZHQ-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.19
Rot. Bonds4

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

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea (PubChem CID 19342860) has the molecular formula C18H20ClFN6S and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea
PubChem CID19342860
Molecular FormulaC18H20ClFN6S
Molecular Weight406.92 g/mol
Exact Mass406.11
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C18H20ClFN6S/c1-10-16(9-25(4)23-10)21-18(27)22-17-11(2)24-26(12(17)3)8-13-14(19)6-5-7-15(13)20/h5-7,9H,8H2,1-4H3,(H2,21,22,27)
InChIKeyHUVYPSZNLNXZHQ-UHFFFAOYSA-N
XLogP4.19
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.19
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-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19343005
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-(4-ethylphenyl)thiourea
CID 19342997
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-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19343007
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342779
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343935
3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456232
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19328757
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395186
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401309

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea (CID 19342860) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea is Cc1nn(C)cc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The InChIKey is HUVYPSZNLNXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6S/c1-10-16(9-25(4)23-10)21-18(27)22-17-11(2)24-26(12(17)3)8-13-14(19)6-5-7-15(13)20/h5-7,9H,8H2,1-4H3,(H2,21,22,27).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea has a molecular weight of 406.92 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19342860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).