1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C15H23FN2S — CID 7933553

IUPAC1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H23FN2S/c1-14(2,3)10-15(4,5)18-13(19)17-12-8-6-11(16)7-9-12/h6-9H,10H2,1-5H3,(H2,17,18,19)
InChIKeyJBWLAJDZWRHXCC-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.33
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 7933553) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID7933553
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H23FN2S/c1-14(2,3)10-15(4,5)18-13(19)17-12-8-6-11(16)7-9-12/h6-9H,10H2,1-5H3,(H2,17,18,19)
InChIKeyJBWLAJDZWRHXCC-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
1-(3,5-dibromo-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 87656684
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108867688
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 7933553) is 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is JBWLAJDZWRHXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-14(2,3)10-15(4,5)18-13(19)17-12-8-6-11(16)7-9-12/h6-9H,10H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 282.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 7933553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).