2-(azocan-1-yl)-4-bromobenzenecarbothioamide

C14H19BrN2S — CID 114902730

IUPAC2-(azocan-1-yl)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCCCCC1
InChIInChI=1S/C14H19BrN2S/c15-11-6-7-12(14(16)18)13(10-11)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18)
InChIKeyGABSFAPNWZCNQF-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.85
Rot. Bonds2

About 2-(azocan-1-yl)-4-bromobenzenecarbothioamide

2-(azocan-1-yl)-4-bromobenzenecarbothioamide (PubChem CID 114902730) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-(azocan-1-yl)-4-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-4-bromobenzenecarbothioamide
PubChem CID114902730
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name2-(azocan-1-yl)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCCCCC1
InChIInChI=1S/C14H19BrN2S/c15-11-6-7-12(14(16)18)13(10-11)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18)
InChIKeyGABSFAPNWZCNQF-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.85
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

4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 114903189
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
CID 107392722
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-4-bromobenzenecarbothioamide?
The IUPAC name of 2-(azocan-1-yl)-4-bromobenzenecarbothioamide (CID 114902730) is 2-(azocan-1-yl)-4-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(azocan-1-yl)-4-bromobenzenecarbothioamide?
The canonical SMILES for 2-(azocan-1-yl)-4-bromobenzenecarbothioamide is NC(=S)c1ccc(Br)cc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-4-bromobenzenecarbothioamide?
The InChIKey is GABSFAPNWZCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c15-11-6-7-12(14(16)18)13(10-11)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18).
What are the key properties of 2-(azocan-1-yl)-4-bromobenzenecarbothioamide?
2-(azocan-1-yl)-4-bromobenzenecarbothioamide has a molecular weight of 327.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-4-bromobenzenecarbothioamide is sourced from PubChem (CID 114902730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).