3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide

C14H17IN2O2S — CID 4633502

IUPAC3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCCC2)cc1I
InChIInChI=1S/C14H17IN2O2S/c1-19-12-6-5-10(9-11(12)15)13(18)16-14(20)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18,20)
InChIKeyILZDOOIQFAJUOC-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.80
Rot. Bonds2

About 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide

3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide (PubChem CID 4633502) has the molecular formula C14H17IN2O2S and a molecular weight of 404.27 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
PubChem CID4633502
Molecular FormulaC14H17IN2O2S
Molecular Weight404.27 g/mol
Exact Mass404.01
IUPAC Name3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCCC2)cc1I
InChIInChI=1S/C14H17IN2O2S/c1-19-12-6-5-10(9-11(12)15)13(18)16-14(20)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18,20)
InChIKeyILZDOOIQFAJUOC-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
3-iodo-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 10452834
methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
CID 17175572
methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234110
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17194981
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide (CID 4633502) is 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide?
The InChIKey is ILZDOOIQFAJUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O2S/c1-19-12-6-5-10(9-11(12)15)13(18)16-14(20)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18,20).
What are the key properties of 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide?
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide has a molecular weight of 404.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 4633502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).