3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea

C12H15BrN2O2S2 — CID 9234091

IUPAC3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
SMILESCN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrN2O2S2/c1-15(11-5-6-19(16,17)8-11)12(18)14-10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,14,18)/t11-/m1/s1
InChIKeyDQDDNABSWQVJME-LLVKDONJSA-N
MW363.30 g/mol
LogP2.26
Rot. Bonds2

About 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea

3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea (PubChem CID 9234091) has the molecular formula C12H15BrN2O2S2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
PubChem CID9234091
Molecular FormulaC12H15BrN2O2S2
Molecular Weight363.30 g/mol
Exact Mass361.98
IUPAC Name3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
SMILESCN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrN2O2S2/c1-15(11-5-6-19(16,17)8-11)12(18)14-10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,14,18)/t11-/m1/s1
InChIKeyDQDDNABSWQVJME-LLVKDONJSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The IUPAC name of 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea (CID 9234091) is 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The canonical SMILES for 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea is CN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The InChIKey is DQDDNABSWQVJME-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15BrN2O2S2/c1-15(11-5-6-19(16,17)8-11)12(18)14-10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,14,18)/t11-/m1/s1.
What are the key properties of 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea has a molecular weight of 363.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea is sourced from PubChem (CID 9234091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).