1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea

C18H21FN4OS — CID 88898753

IUPAC1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea
SMILESC=C/C=C(\C=C/N)C1CSC(NC(=O)NC(C)c2cccc(F)c2)=N1
InChIInChI=1S/C18H21FN4OS/c1-3-5-13(8-9-20)16-11-25-18(22-16)23-17(24)21-12(2)14-6-4-7-15(19)10-14/h3-10,12,16H,1,11,20H2,2H3,(H2,21,22,23,24)/b9-8-,13-5+
InChIKeyAOZJRHZYXCKBSV-CTUCXJIYSA-N
MW360.46 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea

1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea (PubChem CID 88898753) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea
PubChem CID88898753
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea
SMILESC=C/C=C(\C=C/N)C1CSC(NC(=O)NC(C)c2cccc(F)c2)=N1
InChIInChI=1S/C18H21FN4OS/c1-3-5-13(8-9-20)16-11-25-18(22-16)23-17(24)21-12(2)14-6-4-7-15(19)10-14/h3-10,12,16H,1,11,20H2,2H3,(H2,21,22,23,24)/b9-8-,13-5+
InChIKeyAOZJRHZYXCKBSV-CTUCXJIYSA-N
XLogP3.24
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 70794707
2-N-[6-[6-(4-fluorophenyl)-7,7a-dihydroimidazo[2,1-b][1,3]thiazol-5-yl]-1,4-dihydropyrimidin-2-yl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 70831741
1-[5-Fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 71036199
1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea
CID 88898662
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ethene;[(3E,4Z)-3-ethylidene-6-(methylcarbamoylamino)hepta-1,4-dien-2-yl] N'-[(2-fluorophenyl)methyl]-N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamimidothioate
CID 143508758
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CID 145101846

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea (CID 88898753) is 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea is C=C/C=C(\C=C/N)C1CSC(NC(=O)NC(C)c2cccc(F)c2)=N1.
What is the InChIKey of 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea?
The InChIKey is AOZJRHZYXCKBSV-CTUCXJIYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c1-3-5-13(8-9-20)16-11-25-18(22-16)23-17(24)21-12(2)14-6-4-7-15(19)10-14/h3-10,12,16H,1,11,20H2,2H3,(H2,21,22,23,24)/b9-8-,13-5+.
What are the key properties of 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea?
1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea has a molecular weight of 360.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 88898753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).