N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide

C12H15NOS3 — CID 716587

IUPACN-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide
SMILESCCc1ccccc1NC(=O)C1SCSCS1
InChIInChI=1S/C12H15NOS3/c1-2-9-5-3-4-6-10(9)13-11(14)12-16-7-15-8-17-12/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKeyIABPEVNDKPPJKD-UHFFFAOYSA-N
MW285.46 g/mol
LogP3.64
Rot. Bonds3

About N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide

N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide (PubChem CID 716587) has the molecular formula C12H15NOS3 and a molecular weight of 285.46 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide
PubChem CID716587
Molecular FormulaC12H15NOS3
Molecular Weight285.46 g/mol
Exact Mass285.03
IUPAC NameN-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide
SMILESCCc1ccccc1NC(=O)C1SCSCS1
InChIInChI=1S/C12H15NOS3/c1-2-9-5-3-4-6-10(9)13-11(14)12-16-7-15-8-17-12/h3-6,12H,2,7-8H2,1H3,(H,13,14)
InChIKeyIABPEVNDKPPJKD-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 40704434
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
N-(2-ethylphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 71620607
N-(2-ethylphenyl)-3-oxocyclobutane-1-carboxamide
CID 75395648
1-N-(2-tert-butylphenyl)-2-N-(2-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141992
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
1-N-cyclopropyl-4-N-(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109144748
1-amino-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 65465258
(1S,2R,4S)-N-(2-ethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7448839
4-N,4-N-diethyl-1-N-(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149427

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide (CID 716587) is N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide is CCc1ccccc1NC(=O)C1SCSCS1.
What is the InChIKey of N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide?
The InChIKey is IABPEVNDKPPJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS3/c1-2-9-5-3-4-6-10(9)13-11(14)12-16-7-15-8-17-12/h3-6,12H,2,7-8H2,1H3,(H,13,14).
What are the key properties of N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide?
N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide has a molecular weight of 285.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-1,3,5-trithiane-2-carboxamide is sourced from PubChem (CID 716587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).