N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide

C11H12INOS3 — CID 1181694

IUPACN-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)C1SCSCS1
InChIInChI=1S/C11H12INOS3/c1-7-4-8(12)2-3-9(7)13-10(14)11-16-5-15-6-17-11/h2-4,11H,5-6H2,1H3,(H,13,14)
InChIKeyUNWBCVOLLVGKEJ-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.99
Rot. Bonds2

About N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide

N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide (PubChem CID 1181694) has the molecular formula C11H12INOS3 and a molecular weight of 397.33 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide
PubChem CID1181694
Molecular FormulaC11H12INOS3
Molecular Weight397.33 g/mol
Exact Mass396.91
IUPAC NameN-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide
SMILESCc1cc(I)ccc1NC(=O)C1SCSCS1
InChIInChI=1S/C11H12INOS3/c1-7-4-8(12)2-3-9(7)13-10(14)11-16-5-15-6-17-11/h2-4,11H,5-6H2,1H3,(H,13,14)
InChIKeyUNWBCVOLLVGKEJ-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(4-iodo-2-methylphenyl)cyclopentane-1-carboxamide
CID 110013609
N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide
CID 716822
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
N'-(4-iodo-2-methylphenyl)-N-methyloxamide
CID 47224837
1-(4-iodo-2-methylphenyl)-3-methylurea
CID 47127604
N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide
CID 716587
N-(2,4-dimethylphenyl)acetamide;N-(4-iodo-2-methylphenyl)acetamide
CID 90975910
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
N-(4-iodo-2-methylphenyl)-4-methylpiperidine-2-carboxamide
CID 114423070
N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 43425771
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide (CID 1181694) is N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide is Cc1cc(I)ccc1NC(=O)C1SCSCS1.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide?
The InChIKey is UNWBCVOLLVGKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INOS3/c1-7-4-8(12)2-3-9(7)13-10(14)11-16-5-15-6-17-11/h2-4,11H,5-6H2,1H3,(H,13,14).
What are the key properties of N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide?
N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide has a molecular weight of 397.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide is sourced from PubChem (CID 1181694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).