1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea

C20H26F2N4OS — CID 145101787

IUPAC1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea
SMILESCC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(N)C(N)=O
InChIInChI=1S/C20H26F2N4OS/c1-13(26(24)20(23)27)16-11-17(21)15(10-18(16)22)12-25-9-5-8-19(28-25)14-6-3-2-4-7-14/h3,6-7,10-11,13,19H,2,4-5,8-9,12,24H2,1H3,(H2,23,27)
InChIKeyYDEVEJLWERYFPS-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.17
Rot. Bonds5

About 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea

1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea (PubChem CID 145101787) has the molecular formula C20H26F2N4OS and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea.

Molecular Properties

Compound Name1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea
PubChem CID145101787
Molecular FormulaC20H26F2N4OS
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea
SMILESCC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(N)C(N)=O
InChIInChI=1S/C20H26F2N4OS/c1-13(26(24)20(23)27)16-11-17(21)15(10-18(16)22)12-25-9-5-8-19(28-25)14-6-3-2-4-7-14/h3,6-7,10-11,13,19H,2,4-5,8-9,12,24H2,1H3,(H2,23,27)
InChIKeyYDEVEJLWERYFPS-UHFFFAOYSA-N
XLogP4.17
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
CID 121432464
tert-butyl N-[carbamoyl-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]amino]carbamate
CID 121432467
2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one
CID 137035268
N-[1-[2,5-difluoro-4-[(6-phenylthiazinan-2-yl)methyl]phenyl]ethyl]-N-(methyliminomethylamino)formamide
CID 145101797
3-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1H-imidazol-2-one
CID 145101839
tert-butyl N-[carbamoyl-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]amino]carbamate
CID 145101857
1-[1-[4-[[(3S)-6-cyclohexa-1,5-dien-1-yl-3-methylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]imidazolidin-2-one
CID 145101868
1-(2,6-Dimethylpiperidin-1-yl)-3-[(3-fluoro-4-methylphenyl)methyl]urea
CID 43063561

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea?
The IUPAC name of 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea (CID 145101787) is 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea.
What is the SMILES notation for 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea?
The canonical SMILES for 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea is CC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea?
The InChIKey is YDEVEJLWERYFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4OS/c1-13(26(24)20(23)27)16-11-17(21)15(10-18(16)22)12-25-9-5-8-19(28-25)14-6-3-2-4-7-14/h3,6-7,10-11,13,19H,2,4-5,8-9,12,24H2,1H3,(H2,23,27).
What are the key properties of 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea?
1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea has a molecular weight of 408.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea is sourced from PubChem (CID 145101787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).