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

C13H18BrClN2OS — CID 3732549

IUPAC1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H18BrClN2OS/c1-2-7-18-8-3-6-16-13(19)17-10-4-5-11(14)12(15)9-10/h4-5,9H,2-3,6-8H2,1H3,(H2,16,17,19)
InChIKeyHLKAWXGEZLLQDR-UHFFFAOYSA-N
MW365.72 g/mol
LogP4.21
Rot. Bonds7

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

1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea (PubChem CID 3732549) has the molecular formula C13H18BrClN2OS and a molecular weight of 365.72 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
PubChem CID3732549
Molecular FormulaC13H18BrClN2OS
Molecular Weight365.72 g/mol
Exact Mass364.00
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H18BrClN2OS/c1-2-7-18-8-3-6-16-13(19)17-10-4-5-11(14)12(15)9-10/h4-5,9H,2-3,6-8H2,1H3,(H2,16,17,19)
InChIKeyHLKAWXGEZLLQDR-UHFFFAOYSA-N
XLogP4.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.72
LogP ≤ 54.21
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-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 100699692
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 115605178
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea (CID 3732549) is 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea is CCCOCCCNC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea?
The InChIKey is HLKAWXGEZLLQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2OS/c1-2-7-18-8-3-6-16-13(19)17-10-4-5-11(14)12(15)9-10/h4-5,9H,2-3,6-8H2,1H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea has a molecular weight of 365.72 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea is sourced from PubChem (CID 3732549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).