3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C13H19N3O3S — CID 94058786

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c1-16(9-11-2-5-14-6-3-11)13(17)15-8-12-4-7-20(18,19)10-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyOMCFISIFEYBYHU-LBPRGKRZSA-N
MW297.38 g/mol
LogP0.66
Rot. Bonds4

About 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 94058786) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID94058786
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCN(Cc1ccncc1)C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c1-16(9-11-2-5-14-6-3-11)13(17)15-8-12-4-7-20(18,19)10-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyOMCFISIFEYBYHU-LBPRGKRZSA-N
XLogP0.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
CID 110706112
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272787
(2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94058768
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
CID 81242593
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(N-methylanilino)acetamide
CID 94216251
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-methyl-N-(pyridin-4-ylmethyl)acetamide
CID 80519990
6-(dimethylamino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyridine-3-carboxamide
CID 94093510
3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94022619
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methylurea
CID 94179740

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 94058786) is 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is CN(Cc1ccncc1)C(=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is OMCFISIFEYBYHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-16(9-11-2-5-14-6-3-11)13(17)15-8-12-4-7-20(18,19)10-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,15,17)/t12-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 297.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 94058786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).