4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile

C12H15N3O2S — CID 63881915

IUPAC4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CNCC2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C12H15N3O2S/c13-6-12-5-10(1-3-15-12)7-14-8-11-2-4-18(16,17)9-11/h1,3,5,11,14H,2,4,7-9H2
InChIKeySRXIIKCRMGMMIF-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.48
Rot. Bonds4

About 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile

4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile (PubChem CID 63881915) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
PubChem CID63881915
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CNCC2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C12H15N3O2S/c13-6-12-5-10(1-3-15-12)7-14-8-11-2-4-18(16,17)9-11/h1,3,5,11,14H,2,4,7-9H2
InChIKeySRXIIKCRMGMMIF-UHFFFAOYSA-N
XLogP0.48
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
4-[(thiolan-2-ylmethylamino)methyl]pyridine-2-carbonitrile
CID 80585596
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60733291
1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
CID 61058021
1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
CID 60733553
N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
CID 54914636

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile (CID 63881915) is 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile is N#Cc1cc(CNCC2CCS(=O)(=O)C2)ccn1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile?
The InChIKey is SRXIIKCRMGMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-6-12-5-10(1-3-15-12)7-14-8-11-2-4-18(16,17)9-11/h1,3,5,11,14H,2,4,7-9H2.
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile?
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63881915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).