O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate

C12H14BrNO3S2 — CID 102566965

IUPACO-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC1(NC(=S)Oc2ccccc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S2/c1-12(6-7-19(15,16)8-12)14-11(18)17-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,18)
InChIKeyKBOSWSODZUSSNP-UHFFFAOYSA-N
MW364.29 g/mol
LogP2.28
Rot. Bonds2

About O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate

O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate (PubChem CID 102566965) has the molecular formula C12H14BrNO3S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate.

Molecular Properties

Compound NameO-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
PubChem CID102566965
Molecular FormulaC12H14BrNO3S2
Molecular Weight364.29 g/mol
Exact Mass362.96
IUPAC NameO-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
SMILESCC1(NC(=S)Oc2ccccc2Br)CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S2/c1-12(6-7-19(15,16)8-12)14-11(18)17-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,18)
InChIKeyKBOSWSODZUSSNP-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate 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 O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
The IUPAC name of O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate (CID 102566965) is O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate.
What is the SMILES notation for O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
The canonical SMILES for O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate is CC1(NC(=S)Oc2ccccc2Br)CCS(=O)(=O)C1.
What is the InChIKey of O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
The InChIKey is KBOSWSODZUSSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S2/c1-12(6-7-19(15,16)8-12)14-11(18)17-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,18).
What are the key properties of O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate?
O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate has a molecular weight of 364.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate is sourced from PubChem (CID 102566965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).