2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide

C15H22BrN3S — CID 107277787

IUPAC2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C(N)=S)c(Br)c2)C1
InChIInChI=1S/C15H22BrN3S/c1-3-18(4-2)12-7-8-19(10-12)11-5-6-13(15(17)20)14(16)9-11/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20)
InChIKeyQNZMUSUMRNUAAT-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.00
Rot. Bonds5

About 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide

2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 107277787) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID107277787
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCCN(CC)C1CCN(c2ccc(C(N)=S)c(Br)c2)C1
InChIInChI=1S/C15H22BrN3S/c1-3-18(4-2)12-7-8-19(10-12)11-5-6-13(15(17)20)14(16)9-11/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20)
InChIKeyQNZMUSUMRNUAAT-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
3-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 82805295
2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 104500618
5-[3-(diethylamino)pyrrolidin-1-yl]pyridine-2-carbothioamide
CID 115488587
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
CID 107928962
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
1-(3-aminophenyl)-N,N-diethylpyrrolidin-3-amine
CID 63168616
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
CID 107278010
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide (CID 107277787) is 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide is CCN(CC)C1CCN(c2ccc(C(N)=S)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is QNZMUSUMRNUAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-3-18(4-2)12-7-8-19(10-12)11-5-6-13(15(17)20)14(16)9-11/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,17,20).
What are the key properties of 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide?
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 356.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107277787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).