4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide

C17H25BrN2S — CID 114903272

IUPAC4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
SMILESCC(C)(C)C1CCCN(c2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C17H25BrN2S/c1-17(2,3)12-5-4-9-20(10-8-12)15-11-13(18)6-7-14(15)16(19)21/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,21)
InChIKeyFOQGQNYARBXXQO-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.74
Rot. Bonds2

About 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide

4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide (PubChem CID 114903272) has the molecular formula C17H25BrN2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
PubChem CID114903272
Molecular FormulaC17H25BrN2S
Molecular Weight369.37 g/mol
Exact Mass368.09
IUPAC Name4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
SMILESCC(C)(C)C1CCCN(c2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C17H25BrN2S/c1-17(2,3)12-5-4-9-20(10-8-12)15-11-13(18)6-7-14(15)16(19)21/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,21)
InChIKeyFOQGQNYARBXXQO-UHFFFAOYSA-N
XLogP4.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.74
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-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
CID 81268147
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide
CID 114288452
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide (CID 114903272) is 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide is CC(C)(C)C1CCCN(c2cc(Br)ccc2C(N)=S)CC1.
What is the InChIKey of 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
The InChIKey is FOQGQNYARBXXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2S/c1-17(2,3)12-5-4-9-20(10-8-12)15-11-13(18)6-7-14(15)16(19)21/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,21).
What are the key properties of 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide has a molecular weight of 369.37 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114903272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).