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

C19H20ClIN4OS — CID 17116380

IUPACN-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1
InChIInChI=1S/C19H20ClIN4OS/c1-24-7-9-25(10-8-24)17-6-5-15(12-16(17)20)22-19(27)23-18(26)13-3-2-4-14(21)11-13/h2-6,11-12H,7-10H2,1H3,(H2,22,23,26,27)
InChIKeyAEQWAAFBSSKUPK-UHFFFAOYSA-N
MW514.82 g/mol
LogP3.82
Rot. Bonds3

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

N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide (PubChem CID 17116380) has the molecular formula C19H20ClIN4OS and a molecular weight of 514.82 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
PubChem CID17116380
Molecular FormulaC19H20ClIN4OS
Molecular Weight514.82 g/mol
Exact Mass514.01
IUPAC NameN-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1
InChIInChI=1S/C19H20ClIN4OS/c1-24-7-9-25(10-8-24)17-6-5-15(12-16(17)20)22-19(27)23-18(26)13-3-2-4-14(21)11-13/h2-6,11-12H,7-10H2,1H3,(H2,22,23,26,27)
InChIKeyAEQWAAFBSSKUPK-UHFFFAOYSA-N
XLogP3.82
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.82
LogP ≤ 53.82
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

3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
CID 17318345
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
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]-3-propan-2-yloxybenzamide
CID 17116177
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide?
The IUPAC name of N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide (CID 17116380) is N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide.
What is the SMILES notation for N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide?
The canonical SMILES for N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide is CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide?
The InChIKey is AEQWAAFBSSKUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClIN4OS/c1-24-7-9-25(10-8-24)17-6-5-15(12-16(17)20)22-19(27)23-18(26)13-3-2-4-14(21)11-13/h2-6,11-12H,7-10H2,1H3,(H2,22,23,26,27).
What are the key properties of N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide?
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide has a molecular weight of 514.82 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide is sourced from PubChem (CID 17116380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).