N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide

C14H20N2O3S — CID 104517158

IUPACN-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide
SMILESCc1ccc(CN)cc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20N2O3S/c1-10-5-6-11(9-15)8-12(10)16-14(17)13-4-2-3-7-20(13,18)19/h5-6,8,13H,2-4,7,9,15H2,1H3,(H,16,17)
InChIKeyWNHOXVQNBUQIEE-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.36
Rot. Bonds3

About N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide

N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104517158) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104517158
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide
SMILESCc1ccc(CN)cc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20N2O3S/c1-10-5-6-11(9-15)8-12(10)16-14(17)13-4-2-3-7-20(13,18)19/h5-6,8,13H,2-4,7,9,15H2,1H3,(H,16,17)
InChIKeyWNHOXVQNBUQIEE-UHFFFAOYSA-N
XLogP1.36
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-[5-(aminomethyl)-2-methylphenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475489
N-(5-amino-2,4-difluorophenyl)-1,1-dioxothiane-2-carboxamide
CID 104517283
N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
CID 104517302
N-(4-fluoro-2-iodophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519526
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(5-bromo-4-methyl-2-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 113422106
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
CID 104517641
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 104537088
1-[5-(aminomethyl)-2-methylphenyl]-3-propylurea
CID 62104342
N-[5-(aminomethyl)-2-methylphenyl]-2,4,6-trimethylbenzamide
CID 62103226

Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide (CID 104517158) is N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide is Cc1ccc(CN)cc1NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is WNHOXVQNBUQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-5-6-11(9-15)8-12(10)16-14(17)13-4-2-3-7-20(13,18)19/h5-6,8,13H,2-4,7,9,15H2,1H3,(H,16,17).
What are the key properties of N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide?
N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-2-methylphenyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104517158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).