2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide

C18H15Cl3N4O3S — CID 23097126

IUPAC2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H15Cl3N4O3S/c19-12-4-1-3-11(15(12)21)17(26)22-18(29)24-9-7-23(8-10-24)16-13(20)5-2-6-14(16)25(27)28/h1-6H,7-10H2,(H,22,26,29)
InChIKeyXWWDJQROJNNXDR-UHFFFAOYSA-N
MW473.77 g/mol
LogP4.39
Rot. Bonds3

About 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide

2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 23097126) has the molecular formula C18H15Cl3N4O3S and a molecular weight of 473.77 g/mol. Its IUPAC name is 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID23097126
Molecular FormulaC18H15Cl3N4O3S
Molecular Weight473.77 g/mol
Exact Mass471.99
IUPAC Name2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H15Cl3N4O3S/c19-12-4-1-3-11(15(12)21)17(26)22-18(29)24-9-7-23(8-10-24)16-13(20)5-2-6-14(16)25(27)28/h1-6H,7-10H2,(H,22,26,29)
InChIKeyXWWDJQROJNNXDR-UHFFFAOYSA-N
XLogP4.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.77
LogP ≤ 54.39
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]naphthalene-1-carboxamide
CID 21168581
N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 22782308
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 17314197
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
1-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]hexan-1-one
CID 2958691
4-(2-chloro-6-nitrophenyl)-1,4-thiazinane 1-oxide
CID 163241609
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
4,4-dichloro-1-(2-chloro-6-nitrophenyl)piperidine
CID 137333212
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 22778376
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 23097126) is 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is XWWDJQROJNNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O3S/c19-12-4-1-3-11(15(12)21)17(26)22-18(29)24-9-7-23(8-10-24)16-13(20)5-2-6-14(16)25(27)28/h1-6H,7-10H2,(H,22,26,29).
What are the key properties of 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide?
2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 473.77 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 23097126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).