1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea

C26H29FN2OS — CID 34064297

IUPAC1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea
SMILESCCN(C(=S)Nc1ccc(F)cc1)c1ccc(Oc2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C26H29FN2OS/c1-5-26(3,4)19-7-15-23(16-8-19)30-24-17-13-22(14-18-24)29(6-2)25(31)28-21-11-9-20(27)10-12-21/h7-18H,5-6H2,1-4H3,(H,28,31)
InChIKeyUYQZAAXQIIVNAM-UHFFFAOYSA-N
MW436.60 g/mol
LogP7.53
Rot. Bonds7

About 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea

1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea (PubChem CID 34064297) has the molecular formula C26H29FN2OS and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea
PubChem CID34064297
Molecular FormulaC26H29FN2OS
Molecular Weight436.60 g/mol
Exact Mass436.20
IUPAC Name1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea
SMILESCCN(C(=S)Nc1ccc(F)cc1)c1ccc(Oc2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C26H29FN2OS/c1-5-26(3,4)19-7-15-23(16-8-19)30-24-17-13-22(14-18-24)29(6-2)25(31)28-21-11-9-20(27)10-12-21/h7-18H,5-6H2,1-4H3,(H,28,31)
InChIKeyUYQZAAXQIIVNAM-UHFFFAOYSA-N
XLogP7.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea?
The IUPAC name of 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea (CID 34064297) is 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea is CCN(C(=S)Nc1ccc(F)cc1)c1ccc(Oc2ccc(C(C)(C)CC)cc2)cc1.
What is the InChIKey of 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea?
The InChIKey is UYQZAAXQIIVNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2OS/c1-5-26(3,4)19-7-15-23(16-8-19)30-24-17-13-22(14-18-24)29(6-2)25(31)28-21-11-9-20(27)10-12-21/h7-18H,5-6H2,1-4H3,(H,28,31).
What are the key properties of 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea?
1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea has a molecular weight of 436.60 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea is sourced from PubChem (CID 34064297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).