[(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea

C18H26F2N2S — CID 143208296

IUPAC[(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea
SMILESC=C/C(F)=C\C(=C/CF)\C=C(/C)CCC(C)CC(=C)NC(N)=S
InChIInChI=1S/C18H26F2N2S/c1-5-17(20)12-16(8-9-19)11-14(3)7-6-13(2)10-15(4)22-18(21)23/h5,8,11-13H,1,4,6-7,9-10H2,2-3H3,(H3,21,22,23)/b14-11+,16-8-,17-12+
InChIKeyLONCYFCNSXAHHI-MRNHCRLTSA-N
MW340.48 g/mol
LogP5.02
Rot. Bonds10

About [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea

[(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea (PubChem CID 143208296) has the molecular formula C18H26F2N2S and a molecular weight of 340.48 g/mol. Its IUPAC name is [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea.

Molecular Properties

Compound Name[(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea
PubChem CID143208296
Molecular FormulaC18H26F2N2S
Molecular Weight340.48 g/mol
Exact Mass340.18
IUPAC Name[(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea
SMILESC=C/C(F)=C\C(=C/CF)\C=C(/C)CCC(C)CC(=C)NC(N)=S
InChIInChI=1S/C18H26F2N2S/c1-5-17(20)12-16(8-9-19)11-14(3)7-6-13(2)10-15(4)22-18(21)23/h5,8,11-13H,1,4,6-7,9-10H2,2-3H3,(H3,21,22,23)/b14-11+,16-8-,17-12+
InChIKeyLONCYFCNSXAHHI-MRNHCRLTSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-2-[(2E,4E)-1,5-difluorohexa-2,4-dien-3-yl]cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208224
3-[2-[(E)-prop-1-enyl]cyclohex-2-en-1-yl]prop-1-en-2-ylthiourea
CID 142833251
3-(3-Methylcyclopent-2-en-1-yl)prop-1-en-2-ylthiourea
CID 142833287
3-(2-Methylcyclohex-2-en-1-yl)prop-1-en-2-ylthiourea
CID 142833337
3-[2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl]prop-1-en-2-ylthiourea
CID 143208284

Frequently Asked Questions

What is the IUPAC name of [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea?
The IUPAC name of [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea (CID 143208296) is [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea.
What is the SMILES notation for [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea?
The canonical SMILES for [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea is C=C/C(F)=C\C(=C/CF)\C=C(/C)CCC(C)CC(=C)NC(N)=S.
What is the InChIKey of [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea?
The InChIKey is LONCYFCNSXAHHI-MRNHCRLTSA-N. The full InChI is InChI=1S/C18H26F2N2S/c1-5-17(20)12-16(8-9-19)11-14(3)7-6-13(2)10-15(4)22-18(21)23/h5,8,11-13H,1,4,6-7,9-10H2,2-3H3,(H3,21,22,23)/b14-11+,16-8-,17-12+.
What are the key properties of [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea?
[(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea has a molecular weight of 340.48 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E,9Z,10E)-11-fluoro-9-(2-fluoroethylidene)-4,7-dimethyltrideca-1,7,10,12-tetraen-2-yl]thiourea is sourced from PubChem (CID 143208296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).