1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea

C14H15N3OS — CID 86133319

IUPAC1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea
SMILESCN(N)C(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H15N3OS/c1-17(15)14(19)16-11-7-9-13(10-8-11)18-12-5-3-2-4-6-12/h2-10H,15H2,1H3,(H,16,19)
InChIKeyUPFSPQYKNNOZHK-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.98
Rot. Bonds3

About 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea

1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea (PubChem CID 86133319) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea
PubChem CID86133319
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea
SMILESCN(N)C(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H15N3OS/c1-17(15)14(19)16-11-7-9-13(10-8-11)18-12-5-3-2-4-6-12/h2-10H,15H2,1H3,(H,16,19)
InChIKeyUPFSPQYKNNOZHK-UHFFFAOYSA-N
XLogP2.98
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
2-oxo-N-(4-phenoxyphenyl)propanamide
CID 115175317
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea
CID 4276665
N-diaminophosphinothioyl-4-phenoxyaniline
CID 24884705
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea (CID 86133319) is 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea is CN(N)C(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea?
The InChIKey is UPFSPQYKNNOZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17(15)14(19)16-11-7-9-13(10-8-11)18-12-5-3-2-4-6-12/h2-10H,15H2,1H3,(H,16,19).
What are the key properties of 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea?
1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea has a molecular weight of 273.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-methyl-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 86133319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).