1-(4-butan-2-ylphenyl)-3-hexylthiourea

C17H28N2S — CID 19650766

IUPAC1-(4-butan-2-ylphenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C17H28N2S/c1-4-6-7-8-13-18-17(20)19-16-11-9-15(10-12-16)14(3)5-2/h9-12,14H,4-8,13H2,1-3H3,(H2,18,19,20)
InChIKeyFCBCIFZRXYWNQE-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.07
Rot. Bonds8

About 1-(4-butan-2-ylphenyl)-3-hexylthiourea

1-(4-butan-2-ylphenyl)-3-hexylthiourea (PubChem CID 19650766) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-hexylthiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-hexylthiourea
PubChem CID19650766
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(4-butan-2-ylphenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C17H28N2S/c1-4-6-7-8-13-18-17(20)19-16-11-9-15(10-12-16)14(3)5-2/h9-12,14H,4-8,13H2,1-3H3,(H2,18,19,20)
InChIKeyFCBCIFZRXYWNQE-UHFFFAOYSA-N
XLogP5.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.07
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-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
CID 2210044
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-dimethylphenyl)thiourea
CID 19651197
1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
CID 122437166
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
CID 17283656
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-hexylthiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-hexylthiourea (CID 19650766) is 1-(4-butan-2-ylphenyl)-3-hexylthiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-hexylthiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-hexylthiourea is CCCCCCNC(=S)Nc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-hexylthiourea?
The InChIKey is FCBCIFZRXYWNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-4-6-7-8-13-18-17(20)19-16-11-9-15(10-12-16)14(3)5-2/h9-12,14H,4-8,13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-hexylthiourea?
1-(4-butan-2-ylphenyl)-3-hexylthiourea has a molecular weight of 292.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-hexylthiourea is sourced from PubChem (CID 19650766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).