1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea

C19H21N3O2S — CID 8728288

IUPAC1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea
SMILESC=C(C)CNC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14(2)12-20-19(25)22-21-18(23)13-24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,1,12-13H2,2H3,(H,21,23)(H2,20,22,25)
InChIKeyJXSOWTLYDLPMEK-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.80
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea

1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea (PubChem CID 8728288) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea
PubChem CID8728288
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea
SMILESC=C(C)CNC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14(2)12-20-19(25)22-21-18(23)13-24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,1,12-13H2,2H3,(H,21,23)(H2,20,22,25)
InChIKeyJXSOWTLYDLPMEK-UHFFFAOYSA-N
XLogP2.80
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea with MolForge

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Related Compounds

N'-acetyl-2-(4-phenylphenoxy)acetohydrazide
CID 3274977
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenoxyacetamide
CID 7977720
N'-(2-naphthalen-2-yloxyacetyl)-2-(4-phenylphenoxy)acetohydrazide
CID 4512962
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
2-[[2-(4-phenylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163146
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea (CID 8728288) is 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea is C=C(C)CNC(=S)NNC(=O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea?
The InChIKey is JXSOWTLYDLPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14(2)12-20-19(25)22-21-18(23)13-24-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,1,12-13H2,2H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea?
1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea has a molecular weight of 355.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 8728288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).