3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea

C12H17N3OS — CID 43469117

IUPAC3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea
SMILESCN(C(=O)Nc1ccc(N)cc1)C1CCSC1
InChIInChI=1S/C12H17N3OS/c1-15(11-6-7-17-8-11)12(16)14-10-4-2-9(13)3-5-10/h2-5,11H,6-8,13H2,1H3,(H,14,16)
InChIKeyAFGQZLKRYGBXTO-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.24
Rot. Bonds2

About 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea

3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea (PubChem CID 43469117) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea
PubChem CID43469117
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea
SMILESCN(C(=O)Nc1ccc(N)cc1)C1CCSC1
InChIInChI=1S/C12H17N3OS/c1-15(11-6-7-17-8-11)12(16)14-10-4-2-9(13)3-5-10/h2-5,11H,6-8,13H2,1H3,(H,14,16)
InChIKeyAFGQZLKRYGBXTO-UHFFFAOYSA-N
XLogP2.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(4-aminophenyl)-1-cycloheptyl-1-methylurea
CID 43614356
2-methoxy-4-[[methyl(thiolan-3-yl)carbamoyl]amino]benzoic acid
CID 107209387
1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea
CID 99796137
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
(2R)-2-amino-N-methyl-N-[(3S)-thiolan-3-yl]propanamide
CID 93279074
N-(2,3-dihydro-1H-inden-5-yl)-N'-methyl-N'-[(3R)-thiolan-3-yl]oxamide
CID 99617089
4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114068
6-amino-N-methyl-N-(thiolan-3-yl)pyridazine-3-carboxamide
CID 62154089
5-amino-N-methyl-N-(thiolan-3-yl)-1H-indazole-3-carboxamide
CID 54944805
3-(4-aminophenyl)-1-methyl-1-propan-2-ylurea
CID 43469006
N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide
CID 129381058
2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61197223

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea?
The IUPAC name of 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea (CID 43469117) is 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea.
What is the SMILES notation for 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea?
The canonical SMILES for 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea is CN(C(=O)Nc1ccc(N)cc1)C1CCSC1.
What is the InChIKey of 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea?
The InChIKey is AFGQZLKRYGBXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-15(11-6-7-17-8-11)12(16)14-10-4-2-9(13)3-5-10/h2-5,11H,6-8,13H2,1H3,(H,14,16).
What are the key properties of 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea?
3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea has a molecular weight of 251.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea is sourced from PubChem (CID 43469117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).