4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide

C14H20BrN3S — CID 114902832

IUPAC4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
SMILESCCN1CCC(CNc2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C14H20BrN3S/c1-2-18-6-5-10(9-18)8-17-13-7-11(15)3-4-12(13)14(16)19/h3-4,7,10,17H,2,5-6,8-9H2,1H3,(H2,16,19)
InChIKeyFVBKNZHEBGCKQH-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.84
Rot. Bonds5

About 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide

4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide (PubChem CID 114902832) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
PubChem CID114902832
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
SMILESCCN1CCC(CNc2cc(Br)ccc2C(N)=S)C1
InChIInChI=1S/C14H20BrN3S/c1-2-18-6-5-10(9-18)8-17-13-7-11(15)3-4-12(13)14(16)19/h3-4,7,10,17H,2,5-6,8-9H2,1H3,(H2,16,19)
InChIKeyFVBKNZHEBGCKQH-UHFFFAOYSA-N
XLogP2.84
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114891394
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114048177
4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide
CID 114903338
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 114891586
4-bromo-2-[1-[(1-ethylpyrrolidin-3-yl)methylamino]propyl]phenol
CID 60855843
methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate
CID 79834487
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
CID 114902918
4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 107164143

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide (CID 114902832) is 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide is CCN1CCC(CNc2cc(Br)ccc2C(N)=S)C1.
What is the InChIKey of 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is FVBKNZHEBGCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-2-18-6-5-10(9-18)8-17-13-7-11(15)3-4-12(13)14(16)19/h3-4,7,10,17H,2,5-6,8-9H2,1H3,(H2,16,19).
What are the key properties of 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114902832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).