(Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine

C10H17N5O3S — CID 20550207

IUPAC(Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCSCCc1cnc(N)o1
InChIInChI=1S/C10H17N5O3S/c1-12-9(7-15(16)17)13-3-5-19-4-2-8-6-14-10(11)18-8/h6-7,12-13H,2-5H2,1H3,(H2,11,14)/b9-7-
InChIKeyVOFAWCOYEGWVFH-CLFYSBASSA-N
MW287.34 g/mol
LogP0.42
Rot. Bonds9

About (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine

(Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 20550207) has the molecular formula C10H17N5O3S and a molecular weight of 287.34 g/mol. Its IUPAC name is (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID20550207
Molecular FormulaC10H17N5O3S
Molecular Weight287.34 g/mol
Exact Mass287.11
IUPAC Name(Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCSCCc1cnc(N)o1
InChIInChI=1S/C10H17N5O3S/c1-12-9(7-15(16)17)13-3-5-19-4-2-8-6-14-10(11)18-8/h6-7,12-13H,2-5H2,1H3,(H2,11,14)/b9-7-
InChIKeyVOFAWCOYEGWVFH-CLFYSBASSA-N
XLogP0.42
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624234
(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
CID 85370101
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
CID 139594610
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
(Z)-1-N'-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 21435082
1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88783920
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70544882
(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 20570917
dibismuth;tris(2,3-dihydroxybutanedioate);bis(1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine)
CID 173341039

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 20550207) is (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine is CN/C(=C/[N+](=O)[O-])NCCSCCc1cnc(N)o1.
What is the InChIKey of (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is VOFAWCOYEGWVFH-CLFYSBASSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-12-9(7-15(16)17)13-3-5-19-4-2-8-6-14-10(11)18-8/h6-7,12-13H,2-5H2,1H3,(H2,11,14)/b9-7-.
What are the key properties of (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine?
(Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 287.34 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 20550207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).