1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea

C24H42N2OS — CID 175383456

IUPAC1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea
SMILESCOC(CCC(C)CCC(C)C(C)C(C)C)CNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C24H42N2OS/c1-17(2)21(6)20(5)12-8-18(3)11-15-23(27-7)16-25-24(28)26-22-13-9-19(4)10-14-22/h9-10,13-14,17-18,20-21,23H,8,11-12,15-16H2,1-7H3,(H2,25,26,28)
InChIKeyAOYCMYNMPGYGAO-UHFFFAOYSA-N
MW406.68 g/mol
LogP6.42
Rot. Bonds12

About 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea

1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea (PubChem CID 175383456) has the molecular formula C24H42N2OS and a molecular weight of 406.68 g/mol. Its IUPAC name is 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea
PubChem CID175383456
Molecular FormulaC24H42N2OS
Molecular Weight406.68 g/mol
Exact Mass406.30
IUPAC Name1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea
SMILESCOC(CCC(C)CCC(C)C(C)C(C)C)CNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C24H42N2OS/c1-17(2)21(6)20(5)12-8-18(3)11-15-23(27-7)16-25-24(28)26-22-13-9-19(4)10-14-22/h9-10,13-14,17-18,20-21,23H,8,11-12,15-16H2,1-7H3,(H2,25,26,28)
InChIKeyAOYCMYNMPGYGAO-UHFFFAOYSA-N
XLogP6.42
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea
CID 102700069
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
CID 19651723
1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
[(1R)-1-(2-methoxyphenyl)-2-[(4-methylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8654931
methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate
CID 155017531
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 100667952
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea (CID 175383456) is 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea is COC(CCC(C)CCC(C)C(C)C(C)C)CNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea?
The InChIKey is AOYCMYNMPGYGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2OS/c1-17(2)21(6)20(5)12-8-18(3)11-15-23(27-7)16-25-24(28)26-22-13-9-19(4)10-14-22/h9-10,13-14,17-18,20-21,23H,8,11-12,15-16H2,1-7H3,(H2,25,26,28).
What are the key properties of 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea?
1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea has a molecular weight of 406.68 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5,8,9,10-tetramethylundecyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 175383456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).