4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide

C15H21BrN2S — CID 114903502

IUPAC4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC(C)(C)C1CCN(c2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C15H21BrN2S/c1-15(2,3)10-6-7-18(9-10)13-8-11(16)4-5-12(13)14(17)19/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,19)
InChIKeyHIBUHHSEWPQSGH-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.96
Rot. Bonds2

About 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide

4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 114903502) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID114903502
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC(C)(C)C1CCN(c2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C15H21BrN2S/c1-15(2,3)10-6-7-18(9-10)13-8-11(16)4-5-12(13)14(17)19/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,19)
InChIKeyHIBUHHSEWPQSGH-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.96
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-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
4-(3-tert-butylpyrrolidin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107935234
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903552
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide (CID 114903502) is 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide is CC(C)(C)C1CCN(c2cc(Br)ccc2C(N)=S)C1.
What is the InChIKey of 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is HIBUHHSEWPQSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-15(2,3)10-6-7-18(9-10)13-8-11(16)4-5-12(13)14(17)19/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,19).
What are the key properties of 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide?
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 341.32 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114903502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).