(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C15H24N4O3S — CID 70509724

IUPAC(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCCCCN/C(=C\[N+](=O)[O-])NCCSCc1ncccc1OC
InChIInChI=1S/C15H24N4O3S/c1-3-4-7-17-15(11-19(20)21)18-9-10-23-12-13-14(22-2)6-5-8-16-13/h5-6,8,11,17-18H,3-4,7,9-10,12H2,1-2H3/b15-11+
InChIKeyOJDRBKSWXFSOPO-RVDMUPIBSA-N
MW340.45 g/mol
LogP2.38
Rot. Bonds12

About (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 70509724) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID70509724
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCCCCN/C(=C\[N+](=O)[O-])NCCSCc1ncccc1OC
InChIInChI=1S/C15H24N4O3S/c1-3-4-7-17-15(11-19(20)21)18-9-10-23-12-13-14(22-2)6-5-8-16-13/h5-6,8,11,17-18H,3-4,7,9-10,12H2,1-2H3/b15-11+
InChIKeyOJDRBKSWXFSOPO-RVDMUPIBSA-N
XLogP2.38
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.38
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-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70574613
(Z)-1-N'-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 21435082
2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 20508668
[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507766
2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624025
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623595
1-N'-[2-[(4-bromo-1,2-thiazol-3-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 163662139
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
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
(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 15452246
1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 70509724) is (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is CCCCN/C(=C\[N+](=O)[O-])NCCSCc1ncccc1OC.
What is the InChIKey of (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is OJDRBKSWXFSOPO-RVDMUPIBSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-3-4-7-17-15(11-19(20)21)18-9-10-23-12-13-14(22-2)6-5-8-16-13/h5-6,8,11,17-18H,3-4,7,9-10,12H2,1-2H3/b15-11+.
What are the key properties of (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 340.45 g/mol, XLogP of 2.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70509724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).