[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate

C19H22N2O4S2 — CID 54290827

IUPAC[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate
SMILESCCN(C(=S)SC(C[N+](=O)[O-])c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C19H22N2O4S2/c1-4-20(15-8-6-5-7-9-15)19(26)27-18(13-21(22)23)14-10-11-16(24-2)17(12-14)25-3/h5-12,18H,4,13H2,1-3H3
InChIKeyRXJRKXXTDUZMKE-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.57
Rot. Bonds8

About [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate

[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate (PubChem CID 54290827) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate
PubChem CID54290827
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate
SMILESCCN(C(=S)SC(C[N+](=O)[O-])c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C19H22N2O4S2/c1-4-20(15-8-6-5-7-9-15)19(26)27-18(13-21(22)23)14-10-11-16(24-2)17(12-14)25-3/h5-12,18H,4,13H2,1-3H3
InChIKeyRXJRKXXTDUZMKE-UHFFFAOYSA-N
XLogP4.57
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
1,2-dimethoxy-4-(2-nitro-1-nitrosopropyl)benzene
CID 134985620
N-ethyl-2-(5-fluoro-2-methoxyphenyl)-N-phenylacetamide
CID 110767193
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate
CID 102275422
2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
CID 1107526
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate (CID 54290827) is [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate is CCN(C(=S)SC(C[N+](=O)[O-])c1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate?
The InChIKey is RXJRKXXTDUZMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-4-20(15-8-6-5-7-9-15)19(26)27-18(13-21(22)23)14-10-11-16(24-2)17(12-14)25-3/h5-12,18H,4,13H2,1-3H3.
What are the key properties of [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate?
[1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate has a molecular weight of 406.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-2-nitroethyl] N-ethyl-N-phenylcarbamodithioate is sourced from PubChem (CID 54290827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).