1-cyclohexyl-3-(2,6-dibromophenyl)thiourea

C13H16Br2N2S — CID 107598629

IUPAC1-cyclohexyl-3-(2,6-dibromophenyl)thiourea
SMILESS=C(Nc1c(Br)cccc1Br)NC1CCCCC1
InChIInChI=1S/C13H16Br2N2S/c14-10-7-4-8-11(15)12(10)17-13(18)16-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H2,16,17,18)
InChIKeyBKQLKVDEXICUAJ-UHFFFAOYSA-N
MW392.16 g/mol
LogP4.83
Rot. Bonds2

About 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea

1-cyclohexyl-3-(2,6-dibromophenyl)thiourea (PubChem CID 107598629) has the molecular formula C13H16Br2N2S and a molecular weight of 392.16 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,6-dibromophenyl)thiourea
PubChem CID107598629
Molecular FormulaC13H16Br2N2S
Molecular Weight392.16 g/mol
Exact Mass389.94
IUPAC Name1-cyclohexyl-3-(2,6-dibromophenyl)thiourea
SMILESS=C(Nc1c(Br)cccc1Br)NC1CCCCC1
InChIInChI=1S/C13H16Br2N2S/c14-10-7-4-8-11(15)12(10)17-13(18)16-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H2,16,17,18)
InChIKeyBKQLKVDEXICUAJ-UHFFFAOYSA-N
XLogP4.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507228
1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
CID 100663552
1-cyclohexyl-3-(2-fluoro-6-methylphenyl)thiourea
CID 116510369
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-acridin-9-yl-3-cyclohexylthiourea
CID 11056786
1-(2-bromo-6-fluorophenyl)-3-cyclopentylurea
CID 113252784
1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
CID 107788670
1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea
CID 19686352
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-(2-bromophenyl)-3-cyclododecylurea
CID 108868750

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea (CID 107598629) is 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea is S=C(Nc1c(Br)cccc1Br)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea?
The InChIKey is BKQLKVDEXICUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2S/c14-10-7-4-8-11(15)12(10)17-13(18)16-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H2,16,17,18).
What are the key properties of 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea?
1-cyclohexyl-3-(2,6-dibromophenyl)thiourea has a molecular weight of 392.16 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,6-dibromophenyl)thiourea is sourced from PubChem (CID 107598629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).