N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine

C15H24N4O4S — CID 46902694

IUPACN,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCN(C)C1CN(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-16(2)8-9-17(3)15-11-18(24(22,23)12-15)10-13-4-6-14(7-5-13)19(20)21/h4-7,15H,8-12H2,1-3H3
InChIKeyCGBHHOIJSDRVDE-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.60
Rot. Bonds7

About N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine (PubChem CID 46902694) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine
PubChem CID46902694
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC NameN,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine
SMILESCN(C)CCN(C)C1CN(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)C1
InChIInChI=1S/C15H24N4O4S/c1-16(2)8-9-17(3)15-11-18(24(22,23)12-15)10-13-4-6-14(7-5-13)19(20)21/h4-7,15H,8-12H2,1-3H3
InChIKeyCGBHHOIJSDRVDE-UHFFFAOYSA-N
XLogP0.60
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.60
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'}

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Related Compounds

1-(4-Nitro-thiobenzoyl)-pyrrolidine
CID 831466
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 23635021
1-(Benzylsulfonyl)-4-(2-nitrobenzyl)piperazine
CID 1340543
1-(Benzylsulfonyl)-4-(3-nitrobenzyl)piperazine
CID 1342707
1-[(4-Nitrobenzyl)sulfonyl]-4-phenylpiperazine
CID 1506691
Methyl-[2-(4-nitro-phenyl)-ethyl]-(2-pyrrolidin-1-yl-ethyl)-amine
CID 10356159
(2S)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 44456366
4-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360652
2-[(4-Nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360653
1-[(2-Methyl-5-nitrophenyl)sulfonyl]pyrrolidine
CID 2956114
1-(4-Nitrobenzyl)-4-(1-propanesulfonyl)piperazine
CID 770702

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine (CID 46902694) is N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine is CN(C)CCN(C)C1CN(Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)C1.
What is the InChIKey of N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine?
The InChIKey is CGBHHOIJSDRVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-16(2)8-9-17(3)15-11-18(24(22,23)12-15)10-13-4-6-14(7-5-13)19(20)21/h4-7,15H,8-12H2,1-3H3.
What are the key properties of N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine has a molecular weight of 356.45 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 46902694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).