1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea

C18H14ClF3N4OS — CID 19343917

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESFc1cccc(Cl)c1Cn1cc(NC(=S)Nc2ccccc2OC(F)F)cn1
InChIInChI=1S/C18H14ClF3N4OS/c19-13-4-3-5-14(20)12(13)10-26-9-11(8-23-26)24-18(28)25-15-6-1-2-7-16(15)27-17(21)22/h1-9,17H,10H2,(H2,24,25,28)
InChIKeySGTXEOMLCKBKAP-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.13
Rot. Bonds6

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 19343917) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID19343917
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESFc1cccc(Cl)c1Cn1cc(NC(=S)Nc2ccccc2OC(F)F)cn1
InChIInChI=1S/C18H14ClF3N4OS/c19-13-4-3-5-14(20)12(13)10-26-9-11(8-23-26)24-18(28)25-15-6-1-2-7-16(15)27-17(21)22/h1-9,17H,10H2,(H2,24,25,28)
InChIKeySGTXEOMLCKBKAP-UHFFFAOYSA-N
XLogP5.13
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.13
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

1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-ethoxyphenyl)thiourea
CID 19343036
1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343891
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-(difluoromethoxy)benzamide
CID 19410406
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-(difluoromethoxy)-3-ethoxybenzamide
CID 19410483
1-(1-benzylpyrazol-4-yl)-3-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399416
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343665
1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343619
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343935
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19397136
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19397135
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea (CID 19343917) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea is Fc1cccc(Cl)c1Cn1cc(NC(=S)Nc2ccccc2OC(F)F)cn1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is SGTXEOMLCKBKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c19-13-4-3-5-14(20)12(13)10-26-9-11(8-23-26)24-18(28)25-15-6-1-2-7-16(15)27-17(21)22/h1-9,17H,10H2,(H2,24,25,28).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 426.85 g/mol, XLogP of 5.13, 6 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]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19343917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).