4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine

C12H16ClN3O2S — CID 21388312

IUPAC4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine
SMILESCS/C(=C/[N+](=O)[O-])NCCCCc1ncccc1Cl
InChIInChI=1S/C12H16ClN3O2S/c1-19-12(9-16(17)18)15-7-3-2-6-11-10(13)5-4-8-14-11/h4-5,8-9,15H,2-3,6-7H2,1H3/b12-9+
InChIKeyMDWHFVFHORNIJA-FMIVXFBMSA-N
MW301.80 g/mol
LogP3.09
Rot. Bonds8

About 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine

4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine (PubChem CID 21388312) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine
PubChem CID21388312
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine
SMILESCS/C(=C/[N+](=O)[O-])NCCCCc1ncccc1Cl
InChIInChI=1S/C12H16ClN3O2S/c1-19-12(9-16(17)18)15-7-3-2-6-11-10(13)5-4-8-14-11/h4-5,8-9,15H,2-3,6-7H2,1H3/b12-9+
InChIKeyMDWHFVFHORNIJA-FMIVXFBMSA-N
XLogP3.09
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile
CID 70618891
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
CID 70508656
1-N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70623823
(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 154723314
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-[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
1-N'-[2-[(4-bromo-3-methyl-1,2-thiazol-5-yl)methylsulfanyl]ethyl]-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70624177
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
N'-[(6-chloro-3-pyridinyl)methyl]-N'-ethyl-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 72727593

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine (CID 21388312) is 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine is CS/C(=C/[N+](=O)[O-])NCCCCc1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine?
The InChIKey is MDWHFVFHORNIJA-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-19-12(9-16(17)18)15-7-3-2-6-11-10(13)5-4-8-14-11/h4-5,8-9,15H,2-3,6-7H2,1H3/b12-9+.
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine?
4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine has a molecular weight of 301.80 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine is sourced from PubChem (CID 21388312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).