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

C14H19BrN2O2S2 — CID 9235787

IUPAC3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
SMILESCCCN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O2S2/c1-2-7-17(13-6-8-21(18,19)10-13)14(20)16-12-5-3-4-11(15)9-12/h3-5,9,13H,2,6-8,10H2,1H3,(H,16,20)/t13-/m1/s1
InChIKeyUMZVDDURAJKEMQ-CYBMUJFWSA-N
MW391.36 g/mol
LogP3.05
Rot. Bonds4

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

3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea (PubChem CID 9235787) has the molecular formula C14H19BrN2O2S2 and a molecular weight of 391.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
PubChem CID9235787
Molecular FormulaC14H19BrN2O2S2
Molecular Weight391.36 g/mol
Exact Mass390.01
IUPAC Name3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
SMILESCCCN(C(=S)Nc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O2S2/c1-2-7-17(13-6-8-21(18,19)10-13)14(20)16-12-5-3-4-11(15)9-12/h3-5,9,13H,2,6-8,10H2,1H3,(H,16,20)/t13-/m1/s1
InChIKeyUMZVDDURAJKEMQ-CYBMUJFWSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.05
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-propylthiourea 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

2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681111
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea?
The IUPAC name of 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea (CID 9235787) is 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea?
The canonical SMILES for 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea is CCCN(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-propylthiourea?
The InChIKey is UMZVDDURAJKEMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19BrN2O2S2/c1-2-7-17(13-6-8-21(18,19)10-13)14(20)16-12-5-3-4-11(15)9-12/h3-5,9,13H,2,6-8,10H2,1H3,(H,16,20)/t13-/m1/s1.
What are the key properties of 3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea?
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea has a molecular weight of 391.36 g/mol, XLogP of 3.05, 4 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-propylthiourea is sourced from PubChem (CID 9235787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).