N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane

C17H26F2N6O3S — CID 143030687

IUPACN-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
SMILESCOC.COCN1CN(c2c(F)cc(N(N)/C=C(\N)CNC=S)cc2F)CC1=O
InChIInChI=1S/C15H20F2N6O2S.C2H6O/c1-25-9-22-8-21(6-14(22)24)15-12(16)2-11(3-13(15)17)23(19)5-10(18)4-20-7-26;1-3-2/h2-3,5,7H,4,6,8-9,18-19H2,1H3,(H,20,26);1-2H3/b10-5-;
InChIKeyOKFRBKOMVRNYIW-WIMVAJRLSA-N
MW432.50 g/mol
LogP0.46
Rot. Bonds8

About N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane

N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane (PubChem CID 143030687) has the molecular formula C17H26F2N6O3S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane.

Molecular Properties

Compound NameN-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
PubChem CID143030687
Molecular FormulaC17H26F2N6O3S
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC NameN-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
SMILESCOC.COCN1CN(c2c(F)cc(N(N)/C=C(\N)CNC=S)cc2F)CC1=O
InChIInChI=1S/C15H20F2N6O2S.C2H6O/c1-25-9-22-8-21(6-14(22)24)15-12(16)2-11(3-13(15)17)23(19)5-10(18)4-20-7-26;1-3-2/h2-3,5,7H,4,6,8-9,18-19H2,1H3,(H,20,26);1-2H3/b10-5-;
InChIKeyOKFRBKOMVRNYIW-WIMVAJRLSA-N
XLogP0.46
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
The IUPAC name of N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane (CID 143030687) is N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane.
What is the SMILES notation for N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
The canonical SMILES for N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane is COC.COCN1CN(c2c(F)cc(N(N)/C=C(\N)CNC=S)cc2F)CC1=O.
What is the InChIKey of N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
The InChIKey is OKFRBKOMVRNYIW-WIMVAJRLSA-N. The full InChI is InChI=1S/C15H20F2N6O2S.C2H6O/c1-25-9-22-8-21(6-14(22)24)15-12(16)2-11(3-13(15)17)23(19)5-10(18)4-20-7-26;1-3-2/h2-3,5,7H,4,6,8-9,18-19H2,1H3,(H,20,26);1-2H3/b10-5-;.
What are the key properties of N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane has a molecular weight of 432.50 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane is sourced from PubChem (CID 143030687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).