2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide

C16H19BrN2OS — CID 1014343

IUPAC2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCC1=CCCCC1)c1ccccc1Br
InChIInChI=1S/C16H19BrN2OS/c17-14-9-5-4-8-13(14)15(20)19-16(21)18-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H2,18,19,20,21)
InChIKeyYHXYPMKUNJEBTR-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.94
Rot. Bonds4

About 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide

2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide (PubChem CID 1014343) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
PubChem CID1014343
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCCC1=CCCCC1)c1ccccc1Br
InChIInChI=1S/C16H19BrN2OS/c17-14-9-5-4-8-13(14)15(20)19-16(21)18-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H2,18,19,20,21)
InChIKeyYHXYPMKUNJEBTR-UHFFFAOYSA-N
XLogP3.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide (CID 1014343) is 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide is O=C(NC(=S)NCCC1=CCCCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide?
The InChIKey is YHXYPMKUNJEBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c17-14-9-5-4-8-13(14)15(20)19-16(21)18-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H2,18,19,20,21).
What are the key properties of 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide?
2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide has a molecular weight of 367.31 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide is sourced from PubChem (CID 1014343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).