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

C12H17N3O3S — CID 43827844

IUPAC1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17N3O3S/c13-10-1-3-11(4-2-10)15-12(16)14-7-9-5-6-19(17,18)8-9/h1-4,9H,5-8,13H2,(H2,14,15,16)
InChIKeyCOXWZUYRJLNSSN-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.82
Rot. Bonds3

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

1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 43827844) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID43827844
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESNc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17N3O3S/c13-10-1-3-11(4-2-10)15-12(16)14-7-9-5-6-19(17,18)8-9/h1-4,9H,5-8,13H2,(H2,14,15,16)
InChIKeyCOXWZUYRJLNSSN-UHFFFAOYSA-N
XLogP0.82
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
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-[(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
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
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
2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
CID 80554939
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 43827844) is 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is Nc1ccc(NC(=O)NCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is COXWZUYRJLNSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-10-1-3-11(4-2-10)15-12(16)14-7-9-5-6-19(17,18)8-9/h1-4,9H,5-8,13H2,(H2,14,15,16).
What are the key properties of 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 283.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 43827844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).