N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide

C22H24ClIN4O2S — CID 4024109

IUPACN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1
InChIInChI=1S/C22H24ClIN4O2S/c1-14(2)21(30)28-10-8-27(9-11-28)19-7-6-17(13-18(19)23)25-22(31)26-20(29)15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,29,31)
InChIKeyCTKQIKYAPGAVOR-UHFFFAOYSA-N
MW570.88 g/mol
LogP4.38
Rot. Bonds4

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

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide (PubChem CID 4024109) has the molecular formula C22H24ClIN4O2S and a molecular weight of 570.88 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
PubChem CID4024109
Molecular FormulaC22H24ClIN4O2S
Molecular Weight570.88 g/mol
Exact Mass570.04
IUPAC NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1
InChIInChI=1S/C22H24ClIN4O2S/c1-14(2)21(30)28-10-8-27(9-11-28)19-7-6-17(13-18(19)23)25-22(31)26-20(29)15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,29,31)
InChIKeyCTKQIKYAPGAVOR-UHFFFAOYSA-N
XLogP4.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.88
LogP ≤ 54.38
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-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317542
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3933059
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide (CID 4024109) is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide is CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(I)c3)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide?
The InChIKey is CTKQIKYAPGAVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClIN4O2S/c1-14(2)21(30)28-10-8-27(9-11-28)19-7-6-17(13-18(19)23)25-22(31)26-20(29)15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,29,31).
What are the key properties of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide?
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide has a molecular weight of 570.88 g/mol, XLogP of 4.38, 4 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-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide is sourced from PubChem (CID 4024109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).