5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile

C11H14N2O2S2 — CID 81038446

IUPAC5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC2CCCS2(=O)=O)c1
InChIInChI=1S/C11H14N2O2S2/c12-5-9-4-10(16-8-9)6-13-7-11-2-1-3-17(11,14)15/h4,8,11,13H,1-3,6-7H2
InChIKeyGAHQELLRLHGLKE-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.29
Rot. Bonds4

About 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile

5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 81038446) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile
PubChem CID81038446
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC2CCCS2(=O)=O)c1
InChIInChI=1S/C11H14N2O2S2/c12-5-9-4-10(16-8-9)6-13-7-11-2-1-3-17(11,14)15/h4,8,11,13H,1-3,6-7H2
InChIKeyGAHQELLRLHGLKE-UHFFFAOYSA-N
XLogP1.29
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(oxolan-3-ylmethylamino)methyl]thiophene-3-carbonitrile
CID 79545727
5-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79614229
5-[(2-cyclohexylethylamino)methyl]thiophene-3-carbonitrile
CID 79544754
1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 81039269
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
1-(1,1-dioxothiolan-2-yl)-N-(thiadiazol-4-ylmethyl)methanamine
CID 81038527
4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile
CID 81039162
5-[[(1-methylcyclobutyl)methylamino]methyl]thiophene-3-carbonitrile
CID 103735904
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ylmethylamino)methyl]thiophene-3-carbonitrile
CID 154738030
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038989
5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
CID 79544824

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile (CID 81038446) is 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCC2CCCS2(=O)=O)c1.
What is the InChIKey of 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is GAHQELLRLHGLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c12-5-9-4-10(16-8-9)6-13-7-11-2-1-3-17(11,14)15/h4,8,11,13H,1-3,6-7H2.
What are the key properties of 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile?
5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 270.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 81038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).