N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine

C13H19ClN4O2S — CID 72727593

IUPACN'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
SMILESCCN(CCNC(=C[N+](=O)[O-])SC)Cc1ccc(Cl)nc1
InChIInChI=1S/C13H19ClN4O2S/c1-3-17(9-11-4-5-12(14)16-8-11)7-6-15-13(21-2)10-18(19)20/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyANCGNPAXGSARBK-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.59
Rot. Bonds9

About N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine

N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine (PubChem CID 72727593) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
PubChem CID72727593
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC NameN'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
SMILESCCN(CCNC(=C[N+](=O)[O-])SC)Cc1ccc(Cl)nc1
InChIInChI=1S/C13H19ClN4O2S/c1-3-17(9-11-4-5-12(14)16-8-11)7-6-15-13(21-2)10-18(19)20/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyANCGNPAXGSARBK-UHFFFAOYSA-N
XLogP2.59
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

N'-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-1-ethylsulfanyl-2-nitroethenyl]-N'-methylethane-1,2-diamine
CID 21274568
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
N'-[(6-chloro-3-pyridinyl)methyl]-N-(1-methylsulfanylethenyl)-N'-prop-2-enylethane-1,2-diamine
CID 143485026
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
CID 157449755
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012

Frequently Asked Questions

What is the IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
The IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine (CID 72727593) is N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine is CCN(CCNC(=C[N+](=O)[O-])SC)Cc1ccc(Cl)nc1.
What is the InChIKey of N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
The InChIKey is ANCGNPAXGSARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-3-17(9-11-4-5-12(14)16-8-11)7-6-15-13(21-2)10-18(19)20/h4-5,8,10,15H,3,6-7,9H2,1-2H3.
What are the key properties of N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine has a molecular weight of 330.84 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine is sourced from PubChem (CID 72727593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).