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

C14H21N3O3S — CID 62131297

IUPAC1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCC(N)c1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H21N3O3S/c1-10(15)12-2-4-13(5-3-12)17-14(18)16-8-11-6-7-21(19,20)9-11/h2-5,10-11H,6-9,15H2,1H3,(H2,16,17,18)
InChIKeyXWMZWBVQDAYDMY-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.26
Rot. Bonds4

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

1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 62131297) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID62131297
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCC(N)c1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H21N3O3S/c1-10(15)12-2-4-13(5-3-12)17-14(18)16-8-11-6-7-21(19,20)9-11/h2-5,10-11H,6-9,15H2,1H3,(H2,16,17,18)
InChIKeyXWMZWBVQDAYDMY-UHFFFAOYSA-N
XLogP1.26
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.26
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-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea
CID 107415057
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
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-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
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-(cyclohexylmethyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341492

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 62131297) is 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea is CC(N)c1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is XWMZWBVQDAYDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(15)12-2-4-13(5-3-12)17-14(18)16-8-11-6-7-21(19,20)9-11/h2-5,10-11H,6-9,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 311.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 62131297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).