1,3-bis(4-bromophenyl)thiourea

C13H10Br2N2S — CID 3652630

IUPAC1,3-bis(4-bromophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H10Br2N2S/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
InChIKeyRQVXFYAPGIMASB-UHFFFAOYSA-N
MW386.11 g/mol
LogP5.02
Rot. Bonds2

About 1,3-bis(4-bromophenyl)thiourea

1,3-bis(4-bromophenyl)thiourea (PubChem CID 3652630) has the molecular formula C13H10Br2N2S and a molecular weight of 386.11 g/mol. Its IUPAC name is 1,3-bis(4-bromophenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(4-bromophenyl)thiourea
PubChem CID3652630
Molecular FormulaC13H10Br2N2S
Molecular Weight386.11 g/mol
Exact Mass383.89
IUPAC Name1,3-bis(4-bromophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H10Br2N2S/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
InChIKeyRQVXFYAPGIMASB-UHFFFAOYSA-N
XLogP5.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.11
LogP ≤ 55.02
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 1,3-bis(4-bromophenyl)thiourea?
The IUPAC name of 1,3-bis(4-bromophenyl)thiourea (CID 3652630) is 1,3-bis(4-bromophenyl)thiourea.
What is the SMILES notation for 1,3-bis(4-bromophenyl)thiourea?
The canonical SMILES for 1,3-bis(4-bromophenyl)thiourea is S=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1,3-bis(4-bromophenyl)thiourea?
The InChIKey is RQVXFYAPGIMASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2S/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18).
What are the key properties of 1,3-bis(4-bromophenyl)thiourea?
1,3-bis(4-bromophenyl)thiourea has a molecular weight of 386.11 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-bromophenyl)thiourea is sourced from PubChem (CID 3652630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).