N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide

C15H18N2O3S — CID 104519281

IUPACN-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C15H18N2O3S/c1-17(11-13-6-4-5-12(9-13)10-16)15(18)14-7-2-3-8-21(14,19)20/h4-6,9,14H,2-3,7-8,11H2,1H3
InChIKeySKEWNAPSBIKQQM-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.48
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide

N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide (PubChem CID 104519281) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide
PubChem CID104519281
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C15H18N2O3S/c1-17(11-13-6-4-5-12(9-13)10-16)15(18)14-7-2-3-8-21(14,19)20/h4-6,9,14H,2-3,7-8,11H2,1H3
InChIKeySKEWNAPSBIKQQM-UHFFFAOYSA-N
XLogP1.48
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
CID 64561888
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1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
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2-[(3-cyanophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54875201
(2R,3S)-N-[(3-cyanophenyl)methyl]-2-ethyl-N-methyloxane-3-carboxamide
CID 129492759
(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 97352022
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
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N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[[(2-hydroxycyclopentyl)-methylamino]methyl]benzonitrile
CID 62967745

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide (CID 104519281) is N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide is CN(Cc1cccc(C#N)c1)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide?
The InChIKey is SKEWNAPSBIKQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17(11-13-6-4-5-12(9-13)10-16)15(18)14-7-2-3-8-21(14,19)20/h4-6,9,14H,2-3,7-8,11H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide?
N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104519281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).