4-bromocyclohexane-1-carbothioamide

C7H12BrNS — CID 139541585

IUPAC4-bromocyclohexane-1-carbothioamide
SMILESNC(=S)C1CCC(Br)CC1
InChIInChI=1S/C7H12BrNS/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H2,9,10)
InChIKeyBQRJLWFGRZHHOK-UHFFFAOYSA-N
MW222.15 g/mol
LogP2.23
Rot. Bonds1

About 4-bromocyclohexane-1-carbothioamide

4-bromocyclohexane-1-carbothioamide (PubChem CID 139541585) has the molecular formula C7H12BrNS and a molecular weight of 222.15 g/mol. Its IUPAC name is 4-bromocyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-bromocyclohexane-1-carbothioamide
PubChem CID139541585
Molecular FormulaC7H12BrNS
Molecular Weight222.15 g/mol
Exact Mass220.99
IUPAC Name4-bromocyclohexane-1-carbothioamide
SMILESNC(=S)C1CCC(Br)CC1
InChIInChI=1S/C7H12BrNS/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H2,9,10)
InChIKeyBQRJLWFGRZHHOK-UHFFFAOYSA-N
XLogP2.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromocyclohexane-1-carbothioamide?
The IUPAC name of 4-bromocyclohexane-1-carbothioamide (CID 139541585) is 4-bromocyclohexane-1-carbothioamide.
What is the SMILES notation for 4-bromocyclohexane-1-carbothioamide?
The canonical SMILES for 4-bromocyclohexane-1-carbothioamide is NC(=S)C1CCC(Br)CC1.
What is the InChIKey of 4-bromocyclohexane-1-carbothioamide?
The InChIKey is BQRJLWFGRZHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNS/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H2,9,10).
What are the key properties of 4-bromocyclohexane-1-carbothioamide?
4-bromocyclohexane-1-carbothioamide has a molecular weight of 222.15 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexane-1-carbothioamide is sourced from PubChem (CID 139541585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).