1-(4-bromophenyl)-3-tert-butylthiourea

C11H15BrN2S — CID 1330177

IUPAC1-(4-bromophenyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2S/c1-11(2,3)14-10(15)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H2,13,14,15)
InChIKeyFTOIAWAYWXGUGY-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.53
Rot. Bonds1

About 1-(4-bromophenyl)-3-tert-butylthiourea

1-(4-bromophenyl)-3-tert-butylthiourea (PubChem CID 1330177) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-tert-butylthiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-tert-butylthiourea
PubChem CID1330177
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name1-(4-bromophenyl)-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2S/c1-11(2,3)14-10(15)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H2,13,14,15)
InChIKeyFTOIAWAYWXGUGY-UHFFFAOYSA-N
XLogP3.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-3-tert-butylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-tert-butylthiourea?
The IUPAC name of 1-(4-bromophenyl)-3-tert-butylthiourea (CID 1330177) is 1-(4-bromophenyl)-3-tert-butylthiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-tert-butylthiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-tert-butylthiourea is CC(C)(C)NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-tert-butylthiourea?
The InChIKey is FTOIAWAYWXGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-11(2,3)14-10(15)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H2,13,14,15).
What are the key properties of 1-(4-bromophenyl)-3-tert-butylthiourea?
1-(4-bromophenyl)-3-tert-butylthiourea has a molecular weight of 287.23 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-tert-butylthiourea is sourced from PubChem (CID 1330177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).