1-(2-bromo-5-chlorophenyl)-3-butylthiourea

C11H14BrClN2S — CID 116509564

IUPAC1-(2-bromo-5-chlorophenyl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C11H14BrClN2S/c1-2-3-6-14-11(16)15-10-7-8(13)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16)
InChIKeyBDVBEUDZWVTEIS-UHFFFAOYSA-N
MW321.67 g/mol
LogP4.19
Rot. Bonds4

About 1-(2-bromo-5-chlorophenyl)-3-butylthiourea

1-(2-bromo-5-chlorophenyl)-3-butylthiourea (PubChem CID 116509564) has the molecular formula C11H14BrClN2S and a molecular weight of 321.67 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-3-butylthiourea.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-3-butylthiourea
PubChem CID116509564
Molecular FormulaC11H14BrClN2S
Molecular Weight321.67 g/mol
Exact Mass319.97
IUPAC Name1-(2-bromo-5-chlorophenyl)-3-butylthiourea
SMILESCCCCNC(=S)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C11H14BrClN2S/c1-2-3-6-14-11(16)15-10-7-8(13)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16)
InChIKeyBDVBEUDZWVTEIS-UHFFFAOYSA-N
XLogP4.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-(2-bromo-3-chlorophenyl)-3-butylthiourea
CID 103478734
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-(3-bromo-5-methylphenyl)-3-butylthiourea
CID 107582958
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-3-butylthiourea?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-3-butylthiourea (CID 116509564) is 1-(2-bromo-5-chlorophenyl)-3-butylthiourea.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-3-butylthiourea?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-3-butylthiourea is CCCCNC(=S)Nc1cc(Cl)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-3-butylthiourea?
The InChIKey is BDVBEUDZWVTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2S/c1-2-3-6-14-11(16)15-10-7-8(13)4-5-9(10)12/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2-bromo-5-chlorophenyl)-3-butylthiourea?
1-(2-bromo-5-chlorophenyl)-3-butylthiourea has a molecular weight of 321.67 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-3-butylthiourea is sourced from PubChem (CID 116509564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).