N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide

C18H19ClN4O2S — CID 2957852

IUPACN-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H19ClN4O2S/c19-15-3-1-14(2-4-15)13-20-18(26)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(24)25/h1-8H,9-13H2,(H,20,26)
InChIKeyCMXHWOZKOIRVKI-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.44
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide

N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 2957852) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID2957852
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H19ClN4O2S/c19-15-3-1-14(2-4-15)13-20-18(26)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(24)25/h1-8H,9-13H2,(H,20,26)
InChIKeyCMXHWOZKOIRVKI-UHFFFAOYSA-N
XLogP3.44
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide
CID 4218156
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide (CID 2957852) is N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is CMXHWOZKOIRVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c19-15-3-1-14(2-4-15)13-20-18(26)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(24)25/h1-8H,9-13H2,(H,20,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 390.90 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2957852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).