N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide

C18H16ClN5O5S — CID 4262022

IUPACN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN5O5S/c19-15-11-14(24(28)29)4-5-16(15)21-6-8-22(9-7-21)18(30)20-17(25)12-2-1-3-13(10-12)23(26)27/h1-5,10-11H,6-9H2,(H,20,25,30)
InChIKeyKUBCCNSIKLKVEE-UHFFFAOYSA-N
MW449.88 g/mol
LogP2.99
Rot. Bonds4

About N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide (PubChem CID 4262022) has the molecular formula C18H16ClN5O5S and a molecular weight of 449.88 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
PubChem CID4262022
Molecular FormulaC18H16ClN5O5S
Molecular Weight449.88 g/mol
Exact Mass449.06
IUPAC NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN5O5S/c19-15-11-14(24(28)29)4-5-16(15)21-6-8-22(9-7-21)18(30)20-17(25)12-2-1-3-13(10-12)23(26)27/h1-5,10-11H,6-9H2,(H,20,25,30)
InChIKeyKUBCCNSIKLKVEE-UHFFFAOYSA-N
XLogP2.99
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
CID 5166914
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3940079
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3317586
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide
CID 4218156
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
CID 2898493
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide (CID 4262022) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
The InChIKey is KUBCCNSIKLKVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O5S/c19-15-11-14(24(28)29)4-5-16(15)21-6-8-22(9-7-21)18(30)20-17(25)12-2-1-3-13(10-12)23(26)27/h1-5,10-11H,6-9H2,(H,20,25,30).
What are the key properties of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide has a molecular weight of 449.88 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide is sourced from PubChem (CID 4262022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).