5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide

C14H20BrN3S — CID 114891907

IUPAC5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
SMILESCN(CC1CCCN1C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H20BrN3S/c1-17-7-3-4-11(17)9-18(2)13-6-5-10(15)8-12(13)14(16)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyFDNUWXQTCMGWKL-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.61
Rot. Bonds4

About 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide

5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide (PubChem CID 114891907) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
PubChem CID114891907
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
SMILESCN(CC1CCCN1C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H20BrN3S/c1-17-7-3-4-11(17)9-18(2)13-6-5-10(15)8-12(13)14(16)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyFDNUWXQTCMGWKL-UHFFFAOYSA-N
XLogP2.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.61
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

[4-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]methanol
CID 79319074
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
CID 114892254
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
CID 82966904
4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 114903767
5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79310755
2-amino-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79313258
(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
CID 79319971
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 114891586
4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]pyridine-2-carbothioamide
CID 79313788
5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline
CID 79310953
4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid
CID 79312601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide (CID 114891907) is 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide is CN(CC1CCCN1C)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide?
The InChIKey is FDNUWXQTCMGWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-17-7-3-4-11(17)9-18(2)13-6-5-10(15)8-12(13)14(16)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19).
What are the key properties of 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide?
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 114891907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).