(4-tert-butyl-2-phenylphenyl)thiourea

C17H20N2S — CID 169356322

IUPAC(4-tert-butyl-2-phenylphenyl)thiourea
SMILESCC(C)(C)c1ccc(NC(N)=S)c(-c2ccccc2)c1
InChIInChI=1S/C17H20N2S/c1-17(2,3)13-9-10-15(19-16(18)20)14(11-13)12-7-5-4-6-8-12/h4-11H,1-3H3,(H3,18,19,20)
InChIKeyBHVUUMNKYFCJHU-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.31
Rot. Bonds2

About (4-tert-butyl-2-phenylphenyl)thiourea

(4-tert-butyl-2-phenylphenyl)thiourea (PubChem CID 169356322) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is (4-tert-butyl-2-phenylphenyl)thiourea.

Molecular Properties

Compound Name(4-tert-butyl-2-phenylphenyl)thiourea
PubChem CID169356322
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name(4-tert-butyl-2-phenylphenyl)thiourea
SMILESCC(C)(C)c1ccc(NC(N)=S)c(-c2ccccc2)c1
InChIInChI=1S/C17H20N2S/c1-17(2,3)13-9-10-15(19-16(18)20)14(11-13)12-7-5-4-6-8-12/h4-11H,1-3H3,(H3,18,19,20)
InChIKeyBHVUUMNKYFCJHU-UHFFFAOYSA-N
XLogP4.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
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 (4-tert-butyl-2-phenylphenyl)thiourea?
The IUPAC name of (4-tert-butyl-2-phenylphenyl)thiourea (CID 169356322) is (4-tert-butyl-2-phenylphenyl)thiourea.
What is the SMILES notation for (4-tert-butyl-2-phenylphenyl)thiourea?
The canonical SMILES for (4-tert-butyl-2-phenylphenyl)thiourea is CC(C)(C)c1ccc(NC(N)=S)c(-c2ccccc2)c1.
What is the InChIKey of (4-tert-butyl-2-phenylphenyl)thiourea?
The InChIKey is BHVUUMNKYFCJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-17(2,3)13-9-10-15(19-16(18)20)14(11-13)12-7-5-4-6-8-12/h4-11H,1-3H3,(H3,18,19,20).
What are the key properties of (4-tert-butyl-2-phenylphenyl)thiourea?
(4-tert-butyl-2-phenylphenyl)thiourea has a molecular weight of 284.43 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-phenylphenyl)thiourea is sourced from PubChem (CID 169356322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).