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

C12H16BrClN2OS — CID 115687528

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

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

1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 115687528) has the molecular formula C12H16BrClN2OS and a molecular weight of 351.70 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID115687528
Molecular FormulaC12H16BrClN2OS
Molecular Weight351.70 g/mol
Exact Mass349.99
IUPAC Name1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16BrClN2OS/c1-2-17-7-3-6-15-12(18)16-9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18)
InChIKeyQTCDTOYACOWMJP-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'}

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Related Compounds

1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 115605178
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
1-(3-ethoxypropyl)-3-(6-ethoxy-3-pyridinyl)thiourea
CID 115687471
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 100699692
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea (CID 115687528) is 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is QTCDTOYACOWMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2OS/c1-2-17-7-3-6-15-12(18)16-9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea?
1-(3-bromo-4-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-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115687528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).