2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide

C19H19Cl2IN4OS — CID 17318345

IUPAC2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1
InChIInChI=1S/C19H19Cl2IN4OS/c1-25-6-8-26(9-7-25)17-5-3-13(11-16(17)21)23-19(28)24-18(27)14-10-12(22)2-4-15(14)20/h2-5,10-11H,6-9H2,1H3,(H2,23,24,27,28)
InChIKeyNKEKUILCNLHMFM-UHFFFAOYSA-N
MW549.27 g/mol
LogP4.48
Rot. Bonds3

About 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide

2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide (PubChem CID 17318345) has the molecular formula C19H19Cl2IN4OS and a molecular weight of 549.27 g/mol. Its IUPAC name is 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
PubChem CID17318345
Molecular FormulaC19H19Cl2IN4OS
Molecular Weight549.27 g/mol
Exact Mass547.97
IUPAC Name2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1
InChIInChI=1S/C19H19Cl2IN4OS/c1-25-6-8-26(9-7-25)17-5-3-13(11-16(17)21)23-19(28)24-18(27)14-10-12(22)2-4-15(14)20/h2-5,10-11H,6-9H2,1H3,(H2,23,24,27,28)
InChIKeyNKEKUILCNLHMFM-UHFFFAOYSA-N
XLogP4.48
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.27
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 1346186
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17110190
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
3,5-dichloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 3966060
2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3961658

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide (CID 17318345) is 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide is CN1CCN(c2ccc(NC(=S)NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide?
The InChIKey is NKEKUILCNLHMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2IN4OS/c1-25-6-8-26(9-7-25)17-5-3-13(11-16(17)21)23-19(28)24-18(27)14-10-12(22)2-4-15(14)20/h2-5,10-11H,6-9H2,1H3,(H2,23,24,27,28).
What are the key properties of 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide?
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide has a molecular weight of 549.27 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide is sourced from PubChem (CID 17318345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).