1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine

C14H23N5O2S — CID 70505503

IUPAC1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCSc1cccc(CN(C)C)n1
InChIInChI=1S/C14H23N5O2S/c1-15-13(11-19(20)21)16-8-5-9-22-14-7-4-6-12(17-14)10-18(2)3/h4,6-7,11,15-16H,5,8-10H2,1-3H3
InChIKeyRDWFJLWBZTUNFG-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.51
Rot. Bonds10

About 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine

1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 70505503) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID70505503
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCSc1cccc(CN(C)C)n1
InChIInChI=1S/C14H23N5O2S/c1-15-13(11-19(20)21)16-8-5-9-22-14-7-4-6-12(17-14)10-18(2)3/h4,6-7,11,15-16H,5,8-10H2,1-3H3
InChIKeyRDWFJLWBZTUNFG-UHFFFAOYSA-N
XLogP1.51
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 67946533
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
CID 67946539
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
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
bismuth;2,3-dihydroxybutanedioate;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 19379519
1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione
CID 88614300
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 70505503) is 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCCSc1cccc(CN(C)C)n1.
What is the InChIKey of 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is RDWFJLWBZTUNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-15-13(11-19(20)21)16-8-5-9-22-14-7-4-6-12(17-14)10-18(2)3/h4,6-7,11,15-16H,5,8-10H2,1-3H3.
What are the key properties of 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine?
1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 325.44 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70505503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).