1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea

C14H22N4O3S — CID 94149449

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESCN(C)c1cc(CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C14H22N4O3S/c1-18(2)13-7-11(3-5-15-13)8-16-14(19)17-9-12-4-6-22(20,21)10-12/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyDUWIRYZMPIONGQ-LBPRGKRZSA-N
MW326.42 g/mol
LogP0.38
Rot. Bonds5

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea (PubChem CID 94149449) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
PubChem CID94149449
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESCN(C)c1cc(CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C14H22N4O3S/c1-18(2)13-7-11(3-5-15-13)8-16-14(19)17-9-12-4-6-22(20,21)10-12/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyDUWIRYZMPIONGQ-LBPRGKRZSA-N
XLogP0.38
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea with MolForge

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Related Compounds

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426710
6-(dimethylamino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyridine-3-carboxamide
CID 94093510
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 94058786
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 94199776
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75518588
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 63881915
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 51082981
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97022306
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97022307
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 94179490

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea (CID 94149449) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea is CN(C)c1cc(CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)ccn1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
The InChIKey is DUWIRYZMPIONGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-18(2)13-7-11(3-5-15-13)8-16-14(19)17-9-12-4-6-22(20,21)10-12/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea has a molecular weight of 326.42 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea is sourced from PubChem (CID 94149449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).