3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea

C19H32N2S — CID 134119541

IUPAC3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea
SMILESCCCCN(C)C(=S)Nc1ccc(C(C)CC)cc1C(C)C
InChIInChI=1S/C19H32N2S/c1-7-9-12-21(6)19(22)20-18-11-10-16(15(5)8-2)13-17(18)14(3)4/h10-11,13-15H,7-9,12H2,1-6H3,(H,20,22)
InChIKeyBKVXUCJNKLRITK-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.75
Rot. Bonds7

About 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea

3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea (PubChem CID 134119541) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea.

Molecular Properties

Compound Name3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea
PubChem CID134119541
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Name3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea
SMILESCCCCN(C)C(=S)Nc1ccc(C(C)CC)cc1C(C)C
InChIInChI=1S/C19H32N2S/c1-7-9-12-21(6)19(22)20-18-11-10-16(15(5)8-2)13-17(18)14(3)4/h10-11,13-15H,7-9,12H2,1-6H3,(H,20,22)
InChIKeyBKVXUCJNKLRITK-UHFFFAOYSA-N
XLogP5.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea?
The IUPAC name of 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea (CID 134119541) is 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea.
What is the SMILES notation for 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea?
The canonical SMILES for 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea is CCCCN(C)C(=S)Nc1ccc(C(C)CC)cc1C(C)C.
What is the InChIKey of 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea?
The InChIKey is BKVXUCJNKLRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2S/c1-7-9-12-21(6)19(22)20-18-11-10-16(15(5)8-2)13-17(18)14(3)4/h10-11,13-15H,7-9,12H2,1-6H3,(H,20,22).
What are the key properties of 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea?
3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea has a molecular weight of 320.55 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea is sourced from PubChem (CID 134119541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).