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

C18H22ClFN4OS — CID 19342975

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H22ClFN4OS/c1-11-17(22-18(26)21-9-13-5-4-8-25-13)12(2)24(23-11)10-14-15(19)6-3-7-16(14)20/h3,6-7,13H,4-5,8-10H2,1-2H3,(H2,21,22,26)
InChIKeyFHQLRXRFMXJKPB-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.81
Rot. Bonds5

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

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19342975) has the molecular formula C18H22ClFN4OS and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19342975
Molecular FormulaC18H22ClFN4OS
Molecular Weight396.92 g/mol
Exact Mass396.12
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H22ClFN4OS/c1-11-17(22-18(26)21-9-13-5-4-8-25-13)12(2)24(23-11)10-14-15(19)6-3-7-16(14)20/h3,6-7,13H,4-5,8-10H2,1-2H3,(H2,21,22,26)
InChIKeyFHQLRXRFMXJKPB-UHFFFAOYSA-N
XLogP3.81
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 19342975) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FHQLRXRFMXJKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4OS/c1-11-17(22-18(26)21-9-13-5-4-8-25-13)12(2)24(23-11)10-14-15(19)6-3-7-16(14)20/h3,6-7,13H,4-5,8-10H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 396.92 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19342975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).