1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea

C8H12N3O+ — CID 23548385

IUPAC1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea
SMILESCNC(=O)NCc1ccc[nH+]c1
InChIInChI=1S/C8H11N3O/c1-9-8(12)11-6-7-3-2-4-10-5-7/h2-5H,6H2,1H3,(H2,9,11,12)/p+1
InChIKeyOTXRQGSWXZPEQF-UHFFFAOYSA-O
MW166.20 g/mol
LogP-0.07
Rot. Bonds2

About 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea

1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea (PubChem CID 23548385) has the molecular formula C8H12N3O+ and a molecular weight of 166.20 g/mol. Its IUPAC name is 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea
PubChem CID23548385
Molecular FormulaC8H12N3O+
Molecular Weight166.20 g/mol
Exact Mass166.10
IUPAC Name1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea
SMILESCNC(=O)NCc1ccc[nH+]c1
InChIInChI=1S/C8H11N3O/c1-9-8(12)11-6-7-3-2-4-10-5-7/h2-5H,6H2,1H3,(H2,9,11,12)/p+1
InChIKeyOTXRQGSWXZPEQF-UHFFFAOYSA-O
XLogP-0.07
TPSA55.27 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-methylurea;ethane
CID 90763782
1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 23563356
2,6-difluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 3658873
ethane;1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 142017066
2,6-dichloro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787064
1-methyl-3-(quinolin-1-ium-3-ylmethyl)urea
CID 23548386
2-ethoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4739481
ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate
CID 4745837
1-methyl-3-[(3-propan-2-ylphenyl)methyl]urea
CID 58988184
1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea
CID 139316626
ethane;1-[(2-ethylphenyl)methyl]-3-methylurea
CID 142017164
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea (CID 23548385) is 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea is CNC(=O)NCc1ccc[nH+]c1.
What is the InChIKey of 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea?
The InChIKey is OTXRQGSWXZPEQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3O/c1-9-8(12)11-6-7-3-2-4-10-5-7/h2-5H,6H2,1H3,(H2,9,11,12)/p+1.
What are the key properties of 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea?
1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea has a molecular weight of 166.20 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea is sourced from PubChem (CID 23548385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).