N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide

C17H21BrN2OS — CID 12956398

IUPACN-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)C1=C(N2CCOCC2)CCCC1
InChIInChI=1S/C17H21BrN2OS/c18-13-5-7-14(8-6-13)19-17(22)15-3-1-2-4-16(15)20-9-11-21-12-10-20/h5-8H,1-4,9-12H2,(H,19,22)
InChIKeyHLPCQGDSOKDEFO-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.35
Rot. Bonds3

About N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide

N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide (PubChem CID 12956398) has the molecular formula C17H21BrN2OS and a molecular weight of 381.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide
PubChem CID12956398
Molecular FormulaC17H21BrN2OS
Molecular Weight381.34 g/mol
Exact Mass380.06
IUPAC NameN-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)C1=C(N2CCOCC2)CCCC1
InChIInChI=1S/C17H21BrN2OS/c18-13-5-7-14(8-6-13)19-17(22)15-3-1-2-4-16(15)20-9-11-21-12-10-20/h5-8H,1-4,9-12H2,(H,19,22)
InChIKeyHLPCQGDSOKDEFO-UHFFFAOYSA-N
XLogP4.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ene_amine_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide (CID 12956398) is N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide is S=C(Nc1ccc(Br)cc1)C1=C(N2CCOCC2)CCCC1.
What is the InChIKey of N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide?
The InChIKey is HLPCQGDSOKDEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2OS/c18-13-5-7-14(8-6-13)19-17(22)15-3-1-2-4-16(15)20-9-11-21-12-10-20/h5-8H,1-4,9-12H2,(H,19,22).
What are the key properties of N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide?
N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide has a molecular weight of 381.34 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-morpholin-4-ylcyclohexene-1-carbothioamide is sourced from PubChem (CID 12956398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).