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

C18H16ClIN4O3S — CID 5166914

IUPACN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(I)c1
InChIInChI=1S/C18H16ClIN4O3S/c19-15-11-14(24(26)27)4-5-16(15)22-6-8-23(9-7-22)18(28)21-17(25)12-2-1-3-13(20)10-12/h1-5,10-11H,6-9H2,(H,21,25,28)
InChIKeyUBKXWLPCRLKBBY-UHFFFAOYSA-N
MW530.78 g/mol
LogP3.69
Rot. Bonds3

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

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide (PubChem CID 5166914) has the molecular formula C18H16ClIN4O3S and a molecular weight of 530.78 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
PubChem CID5166914
Molecular FormulaC18H16ClIN4O3S
Molecular Weight530.78 g/mol
Exact Mass529.97
IUPAC NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
SMILESO=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(I)c1
InChIInChI=1S/C18H16ClIN4O3S/c19-15-11-14(24(26)27)4-5-16(15)22-6-8-23(9-7-22)18(28)21-17(25)12-2-1-3-13(20)10-12/h1-5,10-11H,6-9H2,(H,21,25,28)
InChIKeyUBKXWLPCRLKBBY-UHFFFAOYSA-N
XLogP3.69
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-nitrobenzamide
CID 4262022
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
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-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
CID 2898493
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
CID 2278634
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
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide?
The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide (CID 5166914) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide.
What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide?
The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(I)c1.
What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide?
The InChIKey is UBKXWLPCRLKBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN4O3S/c19-15-11-14(24(26)27)4-5-16(15)22-6-8-23(9-7-22)18(28)21-17(25)12-2-1-3-13(20)10-12/h1-5,10-11H,6-9H2,(H,21,25,28).
What are the key properties of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide?
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide has a molecular weight of 530.78 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide is sourced from PubChem (CID 5166914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).