4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide

C13H17BrN2S — CID 114903342

IUPAC4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CN(c2cc(Br)ccc2C(N)=S)CC1C
InChIInChI=1S/C13H17BrN2S/c1-8-6-16(7-9(8)2)12-5-10(14)3-4-11(12)13(15)17/h3-5,8-9H,6-7H2,1-2H3,(H2,15,17)
InChIKeyULCDBLOTDXPXFB-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.18
Rot. Bonds2

About 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide

4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 114903342) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID114903342
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CN(c2cc(Br)ccc2C(N)=S)CC1C
InChIInChI=1S/C13H17BrN2S/c1-8-6-16(7-9(8)2)12-5-10(14)3-4-11(12)13(15)17/h3-5,8-9H,6-7H2,1-2H3,(H2,15,17)
InChIKeyULCDBLOTDXPXFB-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.18
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-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 107799160
4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903552
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114903570

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide (CID 114903342) is 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide is CC1CN(c2cc(Br)ccc2C(N)=S)CC1C.
What is the InChIKey of 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is ULCDBLOTDXPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-8-6-16(7-9(8)2)12-5-10(14)3-4-11(12)13(15)17/h3-5,8-9H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide?
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 313.26 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114903342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).