1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea

C13H19N3O3S — CID 62132159

IUPAC1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNCc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19N3O3S/c14-7-10-1-3-12(4-2-10)16-13(17)15-8-11-5-6-20(18,19)9-11/h1-4,11H,5-9,14H2,(H2,15,16,17)
InChIKeyAKLBJHZMMYYENJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.70
Rot. Bonds4

About 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea

1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 62132159) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID62132159
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNCc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19N3O3S/c14-7-10-1-3-12(4-2-10)16-13(17)15-8-11-5-6-20(18,19)9-11/h1-4,11H,5-9,14H2,(H2,15,16,17)
InChIKeyAKLBJHZMMYYENJ-UHFFFAOYSA-N
XLogP0.70
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
CID 95126841
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
CID 94179429
1-[4-(aminomethyl)phenyl]-3-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]urea
CID 95249435

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 62132159) is 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea is NCc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is AKLBJHZMMYYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-7-10-1-3-12(4-2-10)16-13(17)15-8-11-5-6-20(18,19)9-11/h1-4,11H,5-9,14H2,(H2,15,16,17).
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 297.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 62132159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).