N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine

C11H17NO2S2 — CID 63922527

IUPACN-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine
SMILESCc1ccsc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H17NO2S2/c1-9-4-5-15-11(9)7-12-10-3-2-6-16(13,14)8-10/h4-5,10,12H,2-3,6-8H2,1H3
InChIKeyIJFPJLWKOBOQSI-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.72
Rot. Bonds3

About N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine

N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63922527) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID63922527
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine
SMILESCc1ccsc1CNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H17NO2S2/c1-9-4-5-15-11(9)7-12-10-3-2-6-16(13,14)8-10/h4-5,10,12H,2-3,6-8H2,1H3
InChIKeyIJFPJLWKOBOQSI-UHFFFAOYSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(3-methylthiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696483
3-ethylsulfinyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 71861678
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
1-[3-[(3-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 115697955
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922314

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine (CID 63922527) is N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine is Cc1ccsc1CNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is IJFPJLWKOBOQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-9-4-5-15-11(9)7-12-10-3-2-6-16(13,14)8-10/h4-5,10,12H,2-3,6-8H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine?
N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 259.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).