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

C18H21N3O3S — CID 43828014

IUPAC1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc(-c3ccc(N)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O3S/c1-18(10-11-25(23,24)12-18)21-17(22)20-16-8-4-14(5-9-16)13-2-6-15(19)7-3-13/h2-9H,10-12,19H2,1H3,(H2,20,21,22)
InChIKeyYTGLIOPYQOOAFC-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.63
Rot. Bonds3

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

1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 43828014) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID43828014
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc(-c3ccc(N)cc3)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O3S/c1-18(10-11-25(23,24)12-18)21-17(22)20-16-8-4-14(5-9-16)13-2-6-15(19)7-3-13/h2-9H,10-12,19H2,1H3,(H2,20,21,22)
InChIKeyYTGLIOPYQOOAFC-UHFFFAOYSA-N
XLogP2.63
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 43828014) is 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)Nc2ccc(-c3ccc(N)cc3)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is YTGLIOPYQOOAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-18(10-11-25(23,24)12-18)21-17(22)20-16-8-4-14(5-9-16)13-2-6-15(19)7-3-13/h2-9H,10-12,19H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 359.45 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 43828014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).