1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea

C13H11F7N2OS — CID 4767492

IUPAC1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C13H11F7N2OS/c14-7-6(13(18,19)20)8(15)10(17)11(9(7)16)22-12(24)21-4-5-2-1-3-23-5/h5H,1-4H2,(H2,21,22,24)
InChIKeyWTSKHGRNQVTMQA-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.73
Rot. Bonds3

About 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea

1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea (PubChem CID 4767492) has the molecular formula C13H11F7N2OS and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
PubChem CID4767492
Molecular FormulaC13H11F7N2OS
Molecular Weight376.30 g/mol
Exact Mass376.05
IUPAC Name1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C13H11F7N2OS/c14-7-6(13(18,19)20)8(15)10(17)11(9(7)16)22-12(24)21-4-5-2-1-3-23-5/h5H,1-4H2,(H2,21,22,24)
InChIKeyWTSKHGRNQVTMQA-UHFFFAOYSA-N
XLogP3.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17283653
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538626
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea (CID 4767492) is 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WTSKHGRNQVTMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7N2OS/c14-7-6(13(18,19)20)8(15)10(17)11(9(7)16)22-12(24)21-4-5-2-1-3-23-5/h5H,1-4H2,(H2,21,22,24).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea?
1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 376.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4767492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).