1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea

C10H9BrCl2N2S — CID 104587626

IUPAC1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea
SMILESS=C(Nc1ccc(Br)c(Cl)c1Cl)NC1CC1
InChIInChI=1S/C10H9BrCl2N2S/c11-6-3-4-7(9(13)8(6)12)15-10(16)14-5-1-2-5/h3-5H,1-2H2,(H2,14,15,16)
InChIKeyIXIHECSGVLMJPC-UHFFFAOYSA-N
MW340.07 g/mol
LogP4.20
Rot. Bonds2

About 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea

1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea (PubChem CID 104587626) has the molecular formula C10H9BrCl2N2S and a molecular weight of 340.07 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea
PubChem CID104587626
Molecular FormulaC10H9BrCl2N2S
Molecular Weight340.07 g/mol
Exact Mass337.90
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea
SMILESS=C(Nc1ccc(Br)c(Cl)c1Cl)NC1CC1
InChIInChI=1S/C10H9BrCl2N2S/c11-6-3-4-7(9(13)8(6)12)15-10(16)14-5-1-2-5/h3-5H,1-2H2,(H2,14,15,16)
InChIKeyIXIHECSGVLMJPC-UHFFFAOYSA-N
XLogP4.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.07
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea (CID 104587626) is 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea is S=C(Nc1ccc(Br)c(Cl)c1Cl)NC1CC1.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea?
The InChIKey is IXIHECSGVLMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2N2S/c11-6-3-4-7(9(13)8(6)12)15-10(16)14-5-1-2-5/h3-5H,1-2H2,(H2,14,15,16).
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea?
1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea has a molecular weight of 340.07 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea is sourced from PubChem (CID 104587626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).