1-decyl-3-(4-propan-2-ylphenyl)thiourea

C20H34N2S — CID 19651185

IUPAC1-decyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCCCCCCCCCCNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H34N2S/c1-4-5-6-7-8-9-10-11-16-21-20(23)22-19-14-12-18(13-15-19)17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H2,21,22,23)
InChIKeyYZVKGLCEKOFBHD-UHFFFAOYSA-N
MW334.57 g/mol
LogP6.24
Rot. Bonds11

About 1-decyl-3-(4-propan-2-ylphenyl)thiourea

1-decyl-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 19651185) has the molecular formula C20H34N2S and a molecular weight of 334.57 g/mol. Its IUPAC name is 1-decyl-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-decyl-3-(4-propan-2-ylphenyl)thiourea
PubChem CID19651185
Molecular FormulaC20H34N2S
Molecular Weight334.57 g/mol
Exact Mass334.24
IUPAC Name1-decyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCCCCCCCCCCNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H34N2S/c1-4-5-6-7-8-9-10-11-16-21-20(23)22-19-14-12-18(13-15-19)17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H2,21,22,23)
InChIKeyYZVKGLCEKOFBHD-UHFFFAOYSA-N
XLogP6.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756521
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
CID 122437166
1-butyl-3-(3-propan-2-ylphenyl)thiourea
CID 113218399
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17195442
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-decyl-3-(4-propan-2-ylphenyl)thiourea (CID 19651185) is 1-decyl-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-decyl-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-decyl-3-(4-propan-2-ylphenyl)thiourea is CCCCCCCCCCNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-decyl-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is YZVKGLCEKOFBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2S/c1-4-5-6-7-8-9-10-11-16-21-20(23)22-19-14-12-18(13-15-19)17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-decyl-3-(4-propan-2-ylphenyl)thiourea?
1-decyl-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 334.57 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 19651185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).