1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea

C18H14F4N4OS — CID 19343619

IUPAC1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCOc1ccccc1NC(=S)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
InChIInChI=1S/C18H14F4N4OS/c1-27-15-5-3-2-4-14(15)25-18(28)24-10-7-23-26(8-10)9-11-12(19)6-13(20)17(22)16(11)21/h2-8H,9H2,1H3,(H2,24,25,28)
InChIKeyOCJLRGTYEVHBRU-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.31
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea

1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343619) has the molecular formula C18H14F4N4OS and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19343619
Molecular FormulaC18H14F4N4OS
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Name1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCOc1ccccc1NC(=S)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
InChIInChI=1S/C18H14F4N4OS/c1-27-15-5-3-2-4-14(15)25-18(28)24-10-7-23-26(8-10)9-11-12(19)6-13(20)17(22)16(11)21/h2-8H,9H2,1H3,(H2,24,25,28)
InChIKeyOCJLRGTYEVHBRU-UHFFFAOYSA-N
XLogP4.31
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343665
3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19408001
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19343917
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343667
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-ethoxyphenyl)thiourea
CID 19343036
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343662
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19343619) is 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is COc1ccccc1NC(=S)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is OCJLRGTYEVHBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4OS/c1-27-15-5-3-2-4-14(15)25-18(28)24-10-7-23-26(8-10)9-11-12(19)6-13(20)17(22)16(11)21/h2-8H,9H2,1H3,(H2,24,25,28).
What are the key properties of 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 410.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).