N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide

C15H22N2O3S — CID 104517869

IUPACN-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
SMILESCNC(C)c1ccc(NC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H22N2O3S/c1-11(16-2)12-6-8-13(9-7-12)17-15(18)14-5-3-4-10-21(14,19)20/h6-9,11,14,16H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyQWHNZRIOBIDHMK-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.87
Rot. Bonds4

About N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide

N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104517869) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104517869
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
SMILESCNC(C)c1ccc(NC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H22N2O3S/c1-11(16-2)12-6-8-13(9-7-12)17-15(18)14-5-3-4-10-21(14,19)20/h6-9,11,14,16H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyQWHNZRIOBIDHMK-UHFFFAOYSA-N
XLogP1.87
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-[4-[1-(methylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 43507625
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
1-cyclopentyl-1-methyl-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61339495
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074
1-(cyclohexylmethyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341492

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide (CID 104517869) is N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide is CNC(C)c1ccc(NC(=O)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is QWHNZRIOBIDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(16-2)12-6-8-13(9-7-12)17-15(18)14-5-3-4-10-21(14,19)20/h6-9,11,14,16H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide?
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104517869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).