2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide

C14H18BrNOS — CID 114882939

IUPAC2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1OCC1CCCCC1
InChIInChI=1S/C14H18BrNOS/c15-11-7-4-8-12(13(11)14(16)18)17-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,16,18)
InChIKeyCXFPACVJOQACHR-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.04
Rot. Bonds4

About 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide

2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide (PubChem CID 114882939) has the molecular formula C14H18BrNOS and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide
PubChem CID114882939
Molecular FormulaC14H18BrNOS
Molecular Weight328.27 g/mol
Exact Mass327.03
IUPAC Name2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1OCC1CCCCC1
InChIInChI=1S/C14H18BrNOS/c15-11-7-4-8-12(13(11)14(16)18)17-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,16,18)
InChIKeyCXFPACVJOQACHR-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxybenzene-1-carbothioamide
CID 7745241
5-Bromo-2-iminochromene-3-carbothioamide
CID 175404670
2-Propoxybenzene-1-carbothioamide
CID 21257479
(4-Bromo-2-phenoxyphenyl)methanamine hydrochloride
CID 54594127
(4-Bromo-2-phenoxyphenyl)methanamine
CID 43174061
5-Bromo-2-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 20985270
5-Bromo-2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22681893
5-Bromo-2-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22683254
3-[(2-Bromo-4-fluorophenyl)methoxy]benzenecarbothioamide
CID 24691850
3-[(2-Bromophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 24693096
3-[(2-Bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
2-[(5-Bromo-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 24699539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide (CID 114882939) is 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide is NC(=S)c1c(Br)cccc1OCC1CCCCC1.
What is the InChIKey of 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide?
The InChIKey is CXFPACVJOQACHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-11-7-4-8-12(13(11)14(16)18)17-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H2,16,18).
What are the key properties of 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide?
2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide has a molecular weight of 328.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(cyclohexylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 114882939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).