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

C17H20ClFN4OS — CID 19403784

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)NCC2CCCO2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN4OS/c1-11-8-16(21-17(25)20-9-12-4-3-7-24-12)22-23(11)10-13-14(18)5-2-6-15(13)19/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H2,20,21,22,25)
InChIKeyHIOQJMDABVCXDH-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.50
Rot. Bonds5

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

1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19403784) has the molecular formula C17H20ClFN4OS and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19403784
Molecular FormulaC17H20ClFN4OS
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)NCC2CCCO2)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN4OS/c1-11-8-16(21-17(25)20-9-12-4-3-7-24-12)22-23(11)10-13-14(18)5-2-6-15(13)19/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H2,20,21,22,25)
InChIKeyHIOQJMDABVCXDH-UHFFFAOYSA-N
XLogP3.50
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403800
1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133219907
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395323
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide
CID 19339238
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,5-dimethylbenzamide
CID 19339288
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19342670
1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502775
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2969276
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19339215

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 19403784) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(NC(=S)NCC2CCCO2)nn1Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is HIOQJMDABVCXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4OS/c1-11-8-16(21-17(25)20-9-12-4-3-7-24-12)22-23(11)10-13-14(18)5-2-6-15(13)19/h2,5-6,8,12H,3-4,7,9-10H2,1H3,(H2,20,21,22,25).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 382.89 g/mol, XLogP of 3.50, 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]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).