1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea

C18H21N3OS — CID 3661334

IUPAC1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea
SMILESCCC(=NNC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1
InChIInChI=1S/C18H21N3OS/c1-4-16(14-8-10-15(22)11-9-14)20-21-18(23)19-17-12(2)6-5-7-13(17)3/h5-11,22H,4H2,1-3H3,(H2,19,21,23)
InChIKeyJOPJUIKOOOZTIS-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.11
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea (PubChem CID 3661334) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea
PubChem CID3661334
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea
SMILESCCC(=NNC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1
InChIInChI=1S/C18H21N3OS/c1-4-16(14-8-10-15(22)11-9-14)20-21-18(23)19-17-12(2)6-5-7-13(17)3/h5-11,22H,4H2,1-3H3,(H2,19,21,23)
InChIKeyJOPJUIKOOOZTIS-UHFFFAOYSA-N
XLogP4.11
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135720029
4-hydroxy-N-[1-(4-methylphenyl)propylideneamino]benzamide
CID 4622646
1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5015170
N'-[1-(4-hydroxyphenyl)propylideneamino]oxamide
CID 4645851
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea
CID 8972850
N,N'-bis[(E)-1-(4-hydroxyphenyl)propylideneamino]hexanediamide
CID 135721513
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 6104719
N-[4-[[(E)-1-(4-hydroxyphenyl)propylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135625816
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
CID 7933061
4-acetamido-N-[1-(4-hydroxyphenyl)propylideneamino]benzamide
CID 910379
4-ethyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]benzamide
CID 135673772
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea (CID 3661334) is 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea is CCC(=NNC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea?
The InChIKey is JOPJUIKOOOZTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-4-16(14-8-10-15(22)11-9-14)20-21-18(23)19-17-12(2)6-5-7-13(17)3/h5-11,22H,4H2,1-3H3,(H2,19,21,23).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea has a molecular weight of 327.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea is sourced from PubChem (CID 3661334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).