3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea

C19H32N2S — CID 17283656

IUPAC3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C19H32N2S/c1-5-8-14-21(15-9-6-2)19(22)20-18-12-10-17(11-13-18)16(4)7-3/h10-13,16H,5-9,14-15H2,1-4H3,(H,20,22)
InChIKeyZBBACXJAJNNNAY-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.80
Rot. Bonds9

About 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea

3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea (PubChem CID 17283656) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
PubChem CID17283656
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Name3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
SMILESCCCCN(CCCC)C(=S)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C19H32N2S/c1-5-8-14-21(15-9-6-2)19(22)20-18-12-10-17(11-13-18)16(4)7-3/h10-13,16H,5-9,14-15H2,1-4H3,(H,20,22)
InChIKeyZBBACXJAJNNNAY-UHFFFAOYSA-N
XLogP5.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
1-butyl-1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 112824402
1-butan-2-yl-3-(4-butan-2-ylphenyl)-1-propylurea
CID 142110779
1,1-dibutyl-3-(3,5-dichlorophenyl)thiourea
CID 17284778
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213
3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea
CID 134119541

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea?
The IUPAC name of 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea (CID 17283656) is 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea is CCCCN(CCCC)C(=S)Nc1ccc(C(C)CC)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea?
The InChIKey is ZBBACXJAJNNNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2S/c1-5-8-14-21(15-9-6-2)19(22)20-18-12-10-17(11-13-18)16(4)7-3/h10-13,16H,5-9,14-15H2,1-4H3,(H,20,22).
What are the key properties of 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea?
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea has a molecular weight of 320.55 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea is sourced from PubChem (CID 17283656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).