1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea

C12H16BrClN2OS — CID 3901767

IUPAC1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C12H16BrClN2OS/c1-2-17-7-3-6-15-12(18)16-11-5-4-9(13)8-10(11)14/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18)
InChIKeyCORZXEGARHROJT-UHFFFAOYSA-N
MW351.70 g/mol
LogP3.82
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 3901767) has the molecular formula C12H16BrClN2OS and a molecular weight of 351.70 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID3901767
Molecular FormulaC12H16BrClN2OS
Molecular Weight351.70 g/mol
Exact Mass349.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C12H16BrClN2OS/c1-2-17-7-3-6-15-12(18)16-11-5-4-9(13)8-10(11)14/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18)
InChIKeyCORZXEGARHROJT-UHFFFAOYSA-N
XLogP3.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.70
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea 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 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea (CID 3901767) is 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is CORZXEGARHROJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2OS/c1-2-17-7-3-6-15-12(18)16-11-5-4-9(13)8-10(11)14/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 351.70 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 3901767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).