N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide

C19H19ClN4O3S — CID 2893589

IUPACN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-13-2-4-14(5-3-13)18(25)21-19(28)23-10-8-22(9-11-23)16-7-6-15(20)12-17(16)24(26)27/h2-7,12H,8-11H2,1H3,(H,21,25,28)
InChIKeyDEIHVLPTCSQTCT-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.39
Rot. Bonds3

About N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide (PubChem CID 2893589) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
PubChem CID2893589
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC NameN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19ClN4O3S/c1-13-2-4-14(5-3-13)18(25)21-19(28)23-10-8-22(9-11-23)16-7-6-15(20)12-17(16)24(26)27/h2-7,12H,8-11H2,1H3,(H,21,25,28)
InChIKeyDEIHVLPTCSQTCT-UHFFFAOYSA-N
XLogP3.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.39
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

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
CID 4681252
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
CID 22778838
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
CID 3308203
N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 46563677
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The IUPAC name of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide (CID 2893589) is N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The InChIKey is DEIHVLPTCSQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-13-2-4-14(5-3-13)18(25)21-19(28)23-10-8-22(9-11-23)16-7-6-15(20)12-17(16)24(26)27/h2-7,12H,8-11H2,1H3,(H,21,25,28).
What are the key properties of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide has a molecular weight of 418.91 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide is sourced from PubChem (CID 2893589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).