N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine

C18H24N4O3S2 — CID 135988460

IUPACN,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
SMILESCN(C)Cc1ccc(CSCC/N=C2\Nc3ccccc3S(=O)(=O)N2C)o1
InChIInChI=1S/C18H24N4O3S2/c1-21(2)12-14-8-9-15(25-14)13-26-11-10-19-18-20-16-6-4-5-7-17(16)27(23,24)22(18)3/h4-9H,10-13H2,1-3H3,(H,19,20)
InChIKeyLVMAPBFUNFDBNV-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.68
Rot. Bonds7

About N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine

N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine (PubChem CID 135988460) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
PubChem CID135988460
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
SMILESCN(C)Cc1ccc(CSCC/N=C2\Nc3ccccc3S(=O)(=O)N2C)o1
InChIInChI=1S/C18H24N4O3S2/c1-21(2)12-14-8-9-15(25-14)13-26-11-10-19-18-20-16-6-4-5-7-17(16)27(23,24)22(18)3/h4-9H,10-13H2,1-3H3,(H,19,20)
InChIKeyLVMAPBFUNFDBNV-UHFFFAOYSA-N
XLogP2.68
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine with MolForge

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Related Compounds

1-[5-[2-[[1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
CID 135849594
2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione
CID 23452155
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1λ6,4,2-benzodithiazine-7-sulfonamide
CID 136821701
1-[5-(2-imidazolidin-1-ylethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 67865220
N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
CID 173416112
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-5-(pyridin-3-ylmethyl)-1H-pyridin-4-one;trihydrochloride
CID 162330702
N-cyano-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]methanimidamide
CID 10801728
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 134149165
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one
CID 3862756
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine (CID 135988460) is N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine is CN(C)Cc1ccc(CSCC/N=C2\Nc3ccccc3S(=O)(=O)N2C)o1.
What is the InChIKey of N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
The InChIKey is LVMAPBFUNFDBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-21(2)12-14-8-9-15(25-14)13-26-11-10-19-18-20-16-6-4-5-7-17(16)27(23,24)22(18)3/h4-9H,10-13H2,1-3H3,(H,19,20).
What are the key properties of N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine has a molecular weight of 408.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[2-[(2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine is sourced from PubChem (CID 135988460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).