3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea

C15H23FN2S — CID 90923956

IUPAC3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea
SMILESCC(CCC1=CCC=C(F)C=C1)CNC(=S)N(C)C
InChIInChI=1S/C15H23FN2S/c1-12(11-17-15(19)18(2)3)7-8-13-5-4-6-14(16)10-9-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,17,19)
InChIKeyLJPMIIPUZXFDGB-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.58
Rot. Bonds5

About 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea

3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea (PubChem CID 90923956) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea
PubChem CID90923956
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea
SMILESCC(CCC1=CCC=C(F)C=C1)CNC(=S)N(C)C
InChIInChI=1S/C15H23FN2S/c1-12(11-17-15(19)18(2)3)7-8-13-5-4-6-14(16)10-9-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,17,19)
InChIKeyLJPMIIPUZXFDGB-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-Ethylcyclohexa-2,4-dien-1-yl)methylthiourea
CID 88050966
1-Methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea
CID 90889667
[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
CID 143969045
1-(Cyclohex-3-en-1-ylmethyl)-3-ethylthiourea
CID 130875150

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea?
The IUPAC name of 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea (CID 90923956) is 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea?
The canonical SMILES for 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea is CC(CCC1=CCC=C(F)C=C1)CNC(=S)N(C)C.
What is the InChIKey of 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea?
The InChIKey is LJPMIIPUZXFDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-12(11-17-15(19)18(2)3)7-8-13-5-4-6-14(16)10-9-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,17,19).
What are the key properties of 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea?
3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea has a molecular weight of 282.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea is sourced from PubChem (CID 90923956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).