3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C13H19N3O3S — CID 43649035

IUPAC3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1cccc(CN)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c1-16(12-5-6-20(18,19)9-12)13(17)15-11-4-2-3-10(7-11)8-14/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyKIOTVPXLBZXBNI-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.80
Rot. Bonds3

About 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 43649035) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID43649035
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1cccc(CN)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c1-16(12-5-6-20(18,19)9-12)13(17)15-11-4-2-3-10(7-11)8-14/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyKIOTVPXLBZXBNI-UHFFFAOYSA-N
XLogP0.80
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
3-[3-(aminomethyl)phenyl]-1-(2-hydroxycyclohexyl)-1-methylurea
CID 102633134
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N-[3-(aminomethyl)phenyl]-2-[cyclohexyl(methyl)amino]acetamide
CID 16782283
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea
CID 118793325
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648588

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 43649035) is 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(=O)Nc1cccc(CN)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is KIOTVPXLBZXBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-16(12-5-6-20(18,19)9-12)13(17)15-11-4-2-3-10(7-11)8-14/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,15,17).
What are the key properties of 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 297.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 43649035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).