[(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea

C17H23FN2S — CID 142833276

IUPAC[(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea
SMILESC=C(CC(CC)CC/C=C/c1cccc(F)c1)NC(N)=S
InChIInChI=1S/C17H23FN2S/c1-3-14(11-13(2)20-17(19)21)7-4-5-8-15-9-6-10-16(18)12-15/h5-6,8-10,12,14H,2-4,7,11H2,1H3,(H3,19,20,21)/b8-5+
InChIKeyBPTDLLRVZMGGOC-VMPITWQZSA-N
MW306.45 g/mol
LogP4.38
Rot. Bonds8

About [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea

[(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea (PubChem CID 142833276) has the molecular formula C17H23FN2S and a molecular weight of 306.45 g/mol. Its IUPAC name is [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea.

Molecular Properties

Compound Name[(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea
PubChem CID142833276
Molecular FormulaC17H23FN2S
Molecular Weight306.45 g/mol
Exact Mass306.16
IUPAC Name[(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea
SMILESC=C(CC(CC)CC/C=C/c1cccc(F)c1)NC(N)=S
InChIInChI=1S/C17H23FN2S/c1-3-14(11-13(2)20-17(19)21)7-4-5-8-15-9-6-10-16(18)12-15/h5-6,8-10,12,14H,2-4,7,11H2,1H3,(H3,19,20,21)/b8-5+
InChIKeyBPTDLLRVZMGGOC-VMPITWQZSA-N
XLogP4.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea?
The IUPAC name of [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea (CID 142833276) is [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea.
What is the SMILES notation for [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea?
The canonical SMILES for [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea is C=C(CC(CC)CC/C=C/c1cccc(F)c1)NC(N)=S.
What is the InChIKey of [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea?
The InChIKey is BPTDLLRVZMGGOC-VMPITWQZSA-N. The full InChI is InChI=1S/C17H23FN2S/c1-3-14(11-13(2)20-17(19)21)7-4-5-8-15-9-6-10-16(18)12-15/h5-6,8-10,12,14H,2-4,7,11H2,1H3,(H3,19,20,21)/b8-5+.
What are the key properties of [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea?
[(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea has a molecular weight of 306.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-4-ethyl-8-(3-fluorophenyl)octa-1,7-dien-2-yl]thiourea is sourced from PubChem (CID 142833276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).