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

C17H25BrN2S — CID 107277858

IUPAC2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
SMILESCC(C)(C)C1CCCN(c2ccc(C(N)=S)c(Br)c2)CC1
InChIInChI=1S/C17H25BrN2S/c1-17(2,3)12-5-4-9-20(10-8-12)13-6-7-14(16(19)21)15(18)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,21)
InChIKeyQLAWMGLFNNEIPG-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.74
Rot. Bonds2

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

2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide (PubChem CID 107277858) has the molecular formula C17H25BrN2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
PubChem CID107277858
Molecular FormulaC17H25BrN2S
Molecular Weight369.37 g/mol
Exact Mass368.09
IUPAC Name2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
SMILESCC(C)(C)C1CCCN(c2ccc(C(N)=S)c(Br)c2)CC1
InChIInChI=1S/C17H25BrN2S/c1-17(2,3)12-5-4-9-20(10-8-12)13-6-7-14(16(19)21)15(18)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,21)
InChIKeyQLAWMGLFNNEIPG-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-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
CID 81268147
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
2-bromo-4-(4-tert-butylpiperidin-1-yl)benzenecarboximidamide
CID 107279256
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
4-(4-tert-butylazepan-1-yl)benzene-1,2-diamine
CID 106750874
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide (CID 107277858) is 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide is CC(C)(C)C1CCCN(c2ccc(C(N)=S)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
The InChIKey is QLAWMGLFNNEIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2S/c1-17(2,3)12-5-4-9-20(10-8-12)13-6-7-14(16(19)21)15(18)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3,(H2,19,21).
What are the key properties of 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide?
2-bromo-4-(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 2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107277858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).