1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea

C17H18N2OS — CID 3625084

IUPAC1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13(2)12-18-17(21)19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-11H,1,12H2,2H3,(H2,18,19,21)
InChIKeyQLJTVCXZTIAHAR-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.34
Rot. Bonds5

About 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea

1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 3625084) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
PubChem CID3625084
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13(2)12-18-17(21)19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-11H,1,12H2,2H3,(H2,18,19,21)
InChIKeyQLJTVCXZTIAHAR-UHFFFAOYSA-N
XLogP4.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564789
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 35262665
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
N-(3-methylbut-3-enyl)-4-phenoxyaniline
CID 114471890
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619092

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea (CID 3625084) is 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea is C=C(C)CNC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is QLJTVCXZTIAHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13(2)12-18-17(21)19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-11H,1,12H2,2H3,(H2,18,19,21).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea?
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 298.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 3625084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).