N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide

C14H17ClIN3OS — CID 103220766

IUPACN-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
SMILESCN1CCC(NC(=O)c2ccc(I)c(Cl)c2)(C(N)=S)CC1
InChIInChI=1S/C14H17ClIN3OS/c1-19-6-4-14(5-7-19,13(17)21)18-12(20)9-2-3-11(16)10(15)8-9/h2-3,8H,4-7H2,1H3,(H2,17,21)(H,18,20)
InChIKeyNSBQYEDSDOWKCI-UHFFFAOYSA-N
MW437.73 g/mol
LogP2.42
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide

N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide (PubChem CID 103220766) has the molecular formula C14H17ClIN3OS and a molecular weight of 437.73 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
PubChem CID103220766
Molecular FormulaC14H17ClIN3OS
Molecular Weight437.73 g/mol
Exact Mass436.98
IUPAC NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
SMILESCN1CCC(NC(=O)c2ccc(I)c(Cl)c2)(C(N)=S)CC1
InChIInChI=1S/C14H17ClIN3OS/c1-19-6-4-14(5-7-19,13(17)21)18-12(20)9-2-3-11(16)10(15)8-9/h2-3,8H,4-7H2,1H3,(H2,17,21)(H,18,20)
InChIKeyNSBQYEDSDOWKCI-UHFFFAOYSA-N
XLogP2.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.73
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-chloro-4-methylbenzamide
CID 106861279
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
CID 61123543
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-6-methylpyridine-3-carboxamide
CID 61122944
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
3-chloro-4-iodo-N-(1-methylcyclohexyl)benzamide
CID 103222033
5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide
CID 61122940
3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
CID 107999041
3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
CID 107999039
2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 107961722
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-5-ethylfuran-2-carboxamide
CID 79095992
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-hydroxypyridine-4-carboxamide
CID 81446516

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide (CID 103220766) is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide is CN1CCC(NC(=O)c2ccc(I)c(Cl)c2)(C(N)=S)CC1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide?
The InChIKey is NSBQYEDSDOWKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3OS/c1-19-6-4-14(5-7-19,13(17)21)18-12(20)9-2-3-11(16)10(15)8-9/h2-3,8H,4-7H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide?
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide has a molecular weight of 437.73 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide is sourced from PubChem (CID 103220766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).