4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide

C15H21BrN2OS — CID 114903023

IUPAC4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide
SMILESCOCCN(c1cc(Br)ccc1C(N)=S)C(C)C1CC1
InChIInChI=1S/C15H21BrN2OS/c1-10(11-3-4-11)18(7-8-19-2)14-9-12(16)5-6-13(14)15(17)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,17,20)
InChIKeyZFROOJOQUJUYFA-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.33
Rot. Bonds7

About 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide

4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide (PubChem CID 114903023) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide
PubChem CID114903023
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide
SMILESCOCCN(c1cc(Br)ccc1C(N)=S)C(C)C1CC1
InChIInChI=1S/C15H21BrN2OS/c1-10(11-3-4-11)18(7-8-19-2)14-9-12(16)5-6-13(14)15(17)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,17,20)
InChIKeyZFROOJOQUJUYFA-UHFFFAOYSA-N
XLogP3.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.33
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

5-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarboximidamide
CID 114892966
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzonitrile
CID 114901661
2-[1-cyclopropylethyl(2-methoxyethyl)amino]-4-methoxybenzenecarboximidamide
CID 81299918
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286076
2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarboximidamide
CID 55004124
4-amino-3-[1-cyclopropylethyl(2-methoxyethyl)amino]benzamide
CID 63356402
1-N-(1-cyclopropylethyl)-1-N-(2-methoxyethyl)-4-methylbenzene-1,2-diamine
CID 55004687
2-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline
CID 114879593
4-bromo-N-(1-cyclopropylethyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 60793269
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide (CID 114903023) is 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide is COCCN(c1cc(Br)ccc1C(N)=S)C(C)C1CC1.
What is the InChIKey of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide?
The InChIKey is ZFROOJOQUJUYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-10(11-3-4-11)18(7-8-19-2)14-9-12(16)5-6-13(14)15(17)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,17,20).
What are the key properties of 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide?
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide has a molecular weight of 357.32 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114903023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).