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

C13H18BrN3O2S2 — CID 9237569

IUPAC3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)N(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrN3O2S2/c1-16(2)17(12-6-7-21(18,19)9-12)13(20)15-11-5-3-4-10(14)8-11/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,20)/t12-/m1/s1
InChIKeyZCSOEBHEVWOQGC-GFCCVEGCSA-N
MW392.34 g/mol
LogP2.11
Rot. Bonds3

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

3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 9237569) has the molecular formula C13H18BrN3O2S2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID9237569
Molecular FormulaC13H18BrN3O2S2
Molecular Weight392.34 g/mol
Exact Mass391.00
IUPAC Name3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)N(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrN3O2S2/c1-16(2)17(12-6-7-21(18,19)9-12)13(20)15-11-5-3-4-10(14)8-11/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,20)/t12-/m1/s1
InChIKeyZCSOEBHEVWOQGC-GFCCVEGCSA-N
XLogP2.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
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
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
CID 9283990
3-(4-chlorophenyl)-1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 9283988
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681111
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
3-(2-chloro-5-nitrophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9284009
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (CID 9237569) is 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is CN(C)N(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is ZCSOEBHEVWOQGC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrN3O2S2/c1-16(2)17(12-6-7-21(18,19)9-12)13(20)15-11-5-3-4-10(14)8-11/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,20)/t12-/m1/s1.
What are the key properties of 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 392.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 9237569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).