1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

C11H13N3O3S — CID 102566887

IUPAC1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESNc1cccc(NC(=O)NC2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H13N3O3S/c12-8-2-1-3-9(6-8)13-11(15)14-10-4-5-18(16,17)7-10/h1-6,10H,7,12H2,(H2,13,14,15)
InChIKeyQVJKDFKNHBMIDY-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.70
Rot. Bonds2

About 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (PubChem CID 102566887) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
PubChem CID102566887
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESNc1cccc(NC(=O)NC2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C11H13N3O3S/c12-8-2-1-3-9(6-8)13-11(15)14-10-4-5-18(16,17)7-10/h1-6,10H,7,12H2,(H2,13,14,15)
InChIKeyQVJKDFKNHBMIDY-UHFFFAOYSA-N
XLogP0.70
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 3408901
1-(3-aminophenyl)-3-cyclopentylurea
CID 29267368
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)urea
CID 43827955
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
CID 3767505
cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
CID 97444335
1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 125174611
1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902
1-(3-aminophenyl)-3-(2-methyloxan-4-yl)urea
CID 114108461
N-[(3-aminophenyl)carbamoyl]acetamide
CID 86767324
1-(3-aminophenyl)-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 81039941
1-(3-aminophenyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 62367144
1-(3-aminophenyl)-3-(3,5-difluorophenyl)urea
CID 29042158

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The IUPAC name of 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (CID 102566887) is 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The canonical SMILES for 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is Nc1cccc(NC(=O)NC2C=CS(=O)(=O)C2)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The InChIKey is QVJKDFKNHBMIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-8-2-1-3-9(6-8)13-11(15)14-10-4-5-18(16,17)7-10/h1-6,10H,7,12H2,(H2,13,14,15).
What are the key properties of 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea has a molecular weight of 267.31 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is sourced from PubChem (CID 102566887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).