1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea

C19H24N4O3S — CID 45192521

IUPAC1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCN(Cc1ccccc1)c1ncccc1CNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-23(13-15-6-3-2-4-7-15)18-16(8-5-10-20-18)12-21-19(24)22-17-9-11-27(25,26)14-17/h2-8,10,17H,9,11-14H2,1H3,(H2,21,22,24)
InChIKeyCPRXVMHMASHSFN-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.70
Rot. Bonds6

About 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea

1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 45192521) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID45192521
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCN(Cc1ccccc1)c1ncccc1CNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-23(13-15-6-3-2-4-7-15)18-16(8-5-10-20-18)12-21-19(24)22-17-9-11-27(25,26)14-17/h2-8,10,17H,9,11-14H2,1H3,(H2,21,22,24)
InChIKeyCPRXVMHMASHSFN-UHFFFAOYSA-N
XLogP1.70
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea with MolForge

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Related Compounds

N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 42147194
N'-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]oxamide
CID 56738405
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
3-amino-N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]butanamide
CID 56760437
(3R)-N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxamide
CID 95223621
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 109118948
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea
CID 119059665
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-2-(2-methylimidazol-1-yl)propanamide
CID 45253207
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109369353

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea (CID 45192521) is 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea is CN(Cc1ccccc1)c1ncccc1CNC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is CPRXVMHMASHSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-23(13-15-6-3-2-4-7-15)18-16(8-5-10-20-18)12-21-19(24)22-17-9-11-27(25,26)14-17/h2-8,10,17H,9,11-14H2,1H3,(H2,21,22,24).
What are the key properties of 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea?
1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 388.49 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 45192521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).