methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate

C13H17N3O2S2 — CID 19388496

IUPACmethyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
SMILESCSC(=S)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O2S2/c1-20-13(19)15-8-6-14(7-9-15)10-11-4-2-3-5-12(11)16(17)18/h2-5H,6-10H2,1H3
InChIKeyDABAWRLCYOJMSE-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.36
Rot. Bonds3

About methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate

methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate (PubChem CID 19388496) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Namemethyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
PubChem CID19388496
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
SMILESCSC(=S)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O2S2/c1-20-13(19)15-8-6-14(7-9-15)10-11-4-2-3-5-12(11)16(17)18/h2-5H,6-10H2,1H3
InChIKeyDABAWRLCYOJMSE-UHFFFAOYSA-N
XLogP2.36
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19388508
methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate
CID 19388473
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 169448150
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
2-(4-methylphenoxy)-1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]ethanone
CID 1364849
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
N,N-dimethyl-2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37107425
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate?
The IUPAC name of methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate (CID 19388496) is methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate.
What is the SMILES notation for methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate?
The canonical SMILES for methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate is CSC(=S)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate?
The InChIKey is DABAWRLCYOJMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-20-13(19)15-8-6-14(7-9-15)10-11-4-2-3-5-12(11)16(17)18/h2-5H,6-10H2,1H3.
What are the key properties of methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate?
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate has a molecular weight of 311.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate is sourced from PubChem (CID 19388496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).