4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide

C16H23BrN2S — CID 114903271

IUPAC4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCCN(c2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C16H23BrN2S/c1-11(2)12-4-3-8-19(9-7-12)15-10-13(17)5-6-14(15)16(18)20/h5-6,10-12H,3-4,7-9H2,1-2H3,(H2,18,20)
InChIKeyUSHBSNZAWLZMHT-UHFFFAOYSA-N
MW355.35 g/mol
LogP4.35
Rot. Bonds3

About 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide

4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide (PubChem CID 114903271) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
PubChem CID114903271
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC Name4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCCN(c2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C16H23BrN2S/c1-11(2)12-4-3-8-19(9-7-12)15-10-13(17)5-6-14(15)16(18)20/h5-6,10-12H,3-4,7-9H2,1-2H3,(H2,18,20)
InChIKeyUSHBSNZAWLZMHT-UHFFFAOYSA-N
XLogP4.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.35
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-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
1-[4-bromo-2-(4-propan-2-ylazepan-1-yl)phenyl]-N-methylethanamine
CID 82956637
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 107929367

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide (CID 114903271) is 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide is CC(C)C1CCCN(c2cc(Br)ccc2C(N)=S)CC1.
What is the InChIKey of 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide?
The InChIKey is USHBSNZAWLZMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c1-11(2)12-4-3-8-19(9-7-12)15-10-13(17)5-6-14(15)16(18)20/h5-6,10-12H,3-4,7-9H2,1-2H3,(H2,18,20).
What are the key properties of 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide?
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide has a molecular weight of 355.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114903271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).