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

C17H18F2N4OS — CID 88898662

IUPAC1-[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
SMILESC=C/C=C(\C=C/N)C1CSC(NC(=O)NCc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C17H18F2N4OS/c1-2-3-12(4-5-20)15-10-25-17(22-15)23-16(24)21-9-11-6-13(18)8-14(19)7-11/h2-8,15H,1,9-10,20H2,(H2,21,22,23,24)/b5-4-,12-3+
InChIKeyUIABFYXXGPARPC-YPBGMLOESA-N
MW364.42 g/mol
LogP2.82
Rot. Bonds5

About 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

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 (PubChem CID 88898662) has the molecular formula C17H18F2N4OS and a molecular weight of 364.42 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-[(3,5-difluorophenyl)methyl]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-[(3,5-difluorophenyl)methyl]urea
PubChem CID88898662
Molecular FormulaC17H18F2N4OS
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC Name1-[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
SMILESC=C/C=C(\C=C/N)C1CSC(NC(=O)NCc2cc(F)cc(F)c2)=N1
InChIInChI=1S/C17H18F2N4OS/c1-2-3-12(4-5-20)15-10-25-17(22-15)23-16(24)21-9-11-6-13(18)8-14(19)7-11/h2-8,15H,1,9-10,20H2,(H2,21,22,23,24)/b5-4-,12-3+
InChIKeyUIABFYXXGPARPC-YPBGMLOESA-N
XLogP2.82
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(3,5-difluorophenyl)methyl]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-[(3,5-difluorophenyl)methyl]urea (CID 88898662) is 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.
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-[(3,5-difluorophenyl)methyl]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-[(3,5-difluorophenyl)methyl]urea is C=C/C=C(\C=C/N)C1CSC(NC(=O)NCc2cc(F)cc(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-[(3,5-difluorophenyl)methyl]urea?
The InChIKey is UIABFYXXGPARPC-YPBGMLOESA-N. The full InChI is InChI=1S/C17H18F2N4OS/c1-2-3-12(4-5-20)15-10-25-17(22-15)23-16(24)21-9-11-6-13(18)8-14(19)7-11/h2-8,15H,1,9-10,20H2,(H2,21,22,23,24)/b5-4-,12-3+.
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-[(3,5-difluorophenyl)methyl]urea?
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 has a molecular weight of 364.42 g/mol, XLogP of 2.82, 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-[(3,5-difluorophenyl)methyl]urea is sourced from PubChem (CID 88898662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).