2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide

C13H16INOS — CID 103750051

IUPAC2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCC2CCCS2)c1I
InChIInChI=1S/C13H16INOS/c1-9-4-2-6-11(12(9)14)13(16)15-8-10-5-3-7-17-10/h2,4,6,10H,3,5,7-8H2,1H3,(H,15,16)
InChIKeyYCTFUWHYLRLRLF-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.23
Rot. Bonds3

About 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide

2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide (PubChem CID 103750051) has the molecular formula C13H16INOS and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide
PubChem CID103750051
Molecular FormulaC13H16INOS
Molecular Weight361.25 g/mol
Exact Mass361.00
IUPAC Name2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCC2CCCS2)c1I
InChIInChI=1S/C13H16INOS/c1-9-4-2-6-11(12(9)14)13(16)15-8-10-5-3-7-17-10/h2,4,6,10H,3,5,7-8H2,1H3,(H,15,16)
InChIKeyYCTFUWHYLRLRLF-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-methyl-N-(thian-2-ylmethyl)benzamide
CID 81482286
2-iodo-N-(thian-2-ylmethyl)benzamide
CID 80600117
N-[(2-hydroxycyclopentyl)methyl]-2-iodo-3-methylbenzamide
CID 103696159
2-hydrazinyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586168
3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid
CID 80609408
2-iodo-3-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 113265456
2-(propylamino)-N-(thiolan-2-ylmethyl)benzamide
CID 80586609
N-(2-cyclopropylethyl)-2-iodo-3-methylbenzamide
CID 103708603
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612321
5-methyl-2-(methylamino)-N-(thiolan-2-ylmethyl)benzamide
CID 80586242
5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586292

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide?
The IUPAC name of 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide (CID 103750051) is 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide is Cc1cccc(C(=O)NCC2CCCS2)c1I.
What is the InChIKey of 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide?
The InChIKey is YCTFUWHYLRLRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INOS/c1-9-4-2-6-11(12(9)14)13(16)15-8-10-5-3-7-17-10/h2,4,6,10H,3,5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide?
2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide has a molecular weight of 361.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide is sourced from PubChem (CID 103750051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).