1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea

C16H16F4N4OS — CID 19395323

IUPAC1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1cc(F)c(F)c(Cn2ccc(NC(=S)NCC3CCCO3)n2)c1F
InChIInChI=1S/C16H16F4N4OS/c17-11-6-12(18)15(20)10(14(11)19)8-24-4-3-13(23-24)22-16(26)21-7-9-2-1-5-25-9/h3-4,6,9H,1-2,5,7-8H2,(H2,21,22,23,26)
InChIKeyRWEYXZPLSHTVLQ-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.95
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea

1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19395323) has the molecular formula C16H16F4N4OS and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19395323
Molecular FormulaC16H16F4N4OS
Molecular Weight388.39 g/mol
Exact Mass388.10
IUPAC Name1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1cc(F)c(F)c(Cn2ccc(NC(=S)NCC3CCCO3)n2)c1F
InChIInChI=1S/C16H16F4N4OS/c17-11-6-12(18)15(20)10(14(11)19)8-24-4-3-13(23-24)22-16(26)21-7-9-2-1-5-25-9/h3-4,6,9H,1-2,5,7-8H2,(H2,21,22,23,26)
InChIKeyRWEYXZPLSHTVLQ-UHFFFAOYSA-N
XLogP2.95
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19286658
1-(1-benzylpyrazol-3-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94182642
1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19403784
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
2-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286661
4-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286680
1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
CID 4767492
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133219907
1-(2-methoxyethyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397013

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19395323) is 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1cc(F)c(F)c(Cn2ccc(NC(=S)NCC3CCCO3)n2)c1F.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is RWEYXZPLSHTVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4OS/c17-11-6-12(18)15(20)10(14(11)19)8-24-4-3-13(23-24)22-16(26)21-7-9-2-1-5-25-9/h3-4,6,9H,1-2,5,7-8H2,(H2,21,22,23,26).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 388.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19395323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).