(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione

C18H19N3O2S2 — CID 7328992

IUPAC(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
SMILESCSc1ccc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H19N3O2S2/c1-25-17-8-2-14(3-9-17)18(24)20-12-10-19(11-13-20)15-4-6-16(7-5-15)21(22)23/h2-9H,10-13H2,1H3
InChIKeyFEOYCNUZNXTCHF-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.81
Rot. Bonds4

About (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione

(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione (PubChem CID 7328992) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
PubChem CID7328992
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
SMILESCSc1ccc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H19N3O2S2/c1-25-17-8-2-14(3-9-17)18(24)20-12-10-19(11-13-20)15-4-6-16(7-5-15)21(22)23/h2-9H,10-13H2,1H3
InChIKeyFEOYCNUZNXTCHF-UHFFFAOYSA-N
XLogP3.81
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(E)-3-(4-methylsulfanylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 8684825
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
The IUPAC name of (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione (CID 7328992) is (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
The canonical SMILES for (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione is CSc1ccc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
The InChIKey is FEOYCNUZNXTCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-25-17-8-2-14(3-9-17)18(24)20-12-10-19(11-13-20)15-4-6-16(7-5-15)21(22)23/h2-9H,10-13H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione?
(4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione has a molecular weight of 373.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 7328992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).