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

C18H20N2OS — CID 8619418

IUPAC1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H20N2OS/c1-14(2)12-19-18(22)20-16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-11H,1,12-13H2,2H3,(H2,19,20,22)
InChIKeyROFJSWHTBOBLIM-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.13
Rot. Bonds6

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

1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea (PubChem CID 8619418) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
PubChem CID8619418
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H20N2OS/c1-14(2)12-19-18(22)20-16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-11H,1,12-13H2,2H3,(H2,19,20,22)
InChIKeyROFJSWHTBOBLIM-UHFFFAOYSA-N
XLogP4.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.13
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-phenoxyphenyl)thiourea
CID 3625084
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-(2,4-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 2212546
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 53364886
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
N-(4-acetylphenyl)-N'-(4-phenylmethoxyphenyl)oxamide
CID 108987469
1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea
CID 8625762
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea (CID 8619418) is 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea is C=C(C)CNC(=S)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea?
The InChIKey is ROFJSWHTBOBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-14(2)12-19-18(22)20-16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-11H,1,12-13H2,2H3,(H2,19,20,22).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea?
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea has a molecular weight of 312.44 g/mol, XLogP of 4.13, 6 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-phenylmethoxyphenyl)thiourea is sourced from PubChem (CID 8619418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).