N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine

C14H21N3O2S — CID 143093526

IUPACN-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine
SMILESCN(C)/C=C/c1ccc(SNC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)15-20-12-7-6-11(8-9-16(4)5)13(10-12)17(18)19/h6-10,15H,1-5H3/b9-8+
InChIKeyVENQORDBNYGMID-CMDGGOBGSA-N
MW295.41 g/mol
LogP3.52
Rot. Bonds5

About N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine

N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine (PubChem CID 143093526) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine
PubChem CID143093526
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine
SMILESCN(C)/C=C/c1ccc(SNC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)15-20-12-7-6-11(8-9-16(4)5)13(10-12)17(18)19/h6-10,15H,1-5H3/b9-8+
InChIKeyVENQORDBNYGMID-CMDGGOBGSA-N
XLogP3.52
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
(E)-N,N-dimethyl-2-(7-nitro-1H-indazol-4-yl)ethenamine
CID 22165970
(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 56777234
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
CID 142529079
(E)-2-(2-chloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 11310699
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141
2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 72526990
(E)-2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 59140662
(E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine
CID 58201775
N-methyl-N-(4-methyl-3-nitrophenyl)sulfanylmethanamine
CID 143565858
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine?
The IUPAC name of N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine (CID 143093526) is N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine.
What is the SMILES notation for N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine?
The canonical SMILES for N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine is CN(C)/C=C/c1ccc(SNC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine?
The InChIKey is VENQORDBNYGMID-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)15-20-12-7-6-11(8-9-16(4)5)13(10-12)17(18)19/h6-10,15H,1-5H3/b9-8+.
What are the key properties of N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine?
N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine has a molecular weight of 295.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]sulfanyl-2-methylpropan-2-amine is sourced from PubChem (CID 143093526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).