(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine

C15H17F2N7S — CID 139358999

IUPAC(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]N=S1CCN(c2cc(-c3cnc(/C=C\C(=N\[H])C(F)F)[nH]3)ncn2)CC1
InChIInChI=1S/C15H17F2N7S/c16-15(17)10(18)1-2-13-20-8-12(23-13)11-7-14(22-9-21-11)24-3-5-25(19)6-4-24/h1-2,7-9,15,18-19H,3-6H2,(H,20,23)/b2-1-,18-10-
InChIKeyVTEGNJAHVUOALU-VLYUQOKSSA-N
MW365.41 g/mol
LogP2.37
Rot. Bonds5

About (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine

(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine (PubChem CID 139358999) has the molecular formula C15H17F2N7S and a molecular weight of 365.41 g/mol. Its IUPAC name is (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
PubChem CID139358999
Molecular FormulaC15H17F2N7S
Molecular Weight365.41 g/mol
Exact Mass365.12
IUPAC Name(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]N=S1CCN(c2cc(-c3cnc(/C=C\C(=N\[H])C(F)F)[nH]3)ncn2)CC1
InChIInChI=1S/C15H17F2N7S/c16-15(17)10(18)1-2-13-20-8-12(23-13)11-7-14(22-9-21-11)24-3-5-25(19)6-4-24/h1-2,7-9,15,18-19H,3-6H2,(H,20,23)/b2-1-,18-10-
InChIKeyVTEGNJAHVUOALU-VLYUQOKSSA-N
XLogP2.37
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine with MolForge

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Related Compounds

(Z)-4-[5-[6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine
CID 153330710
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]thiohydroxylamine
CID 153331238
2-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 139358321
(Z)-1,1-difluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 153331073
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol
CID 153331146
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
CID 139358377
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
CID 153330857
(Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 153330636
4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
CID 139357422
N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide
CID 139358130

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The IUPAC name of (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine (CID 139358999) is (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine.
What is the SMILES notation for (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The canonical SMILES for (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine is [H]N=S1CCN(c2cc(-c3cnc(/C=C\C(=N\[H])C(F)F)[nH]3)ncn2)CC1.
What is the InChIKey of (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The InChIKey is VTEGNJAHVUOALU-VLYUQOKSSA-N. The full InChI is InChI=1S/C15H17F2N7S/c16-15(17)10(18)1-2-13-20-8-12(23-13)11-7-14(22-9-21-11)24-3-5-25(19)6-4-24/h1-2,7-9,15,18-19H,3-6H2,(H,20,23)/b2-1-,18-10-.
What are the key properties of (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine has a molecular weight of 365.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine is sourced from PubChem (CID 139358999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).