4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide

C13H19BrN2OS — CID 114903400

IUPAC4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
SMILESCC(C)OCCN(C)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H19BrN2OS/c1-9(2)17-7-6-16(3)12-8-10(14)4-5-11(12)13(15)18/h4-5,8-9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyFZTODBPXIPNRFO-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.94
Rot. Bonds6

About 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide

4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide (PubChem CID 114903400) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
PubChem CID114903400
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
SMILESCC(C)OCCN(C)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H19BrN2OS/c1-9(2)17-7-6-16(3)12-8-10(14)4-5-11(12)13(15)18/h4-5,8-9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyFZTODBPXIPNRFO-UHFFFAOYSA-N
XLogP2.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.94
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-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 114903023
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 114903247
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 81059262
4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 114903105
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81057223

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide (CID 114903400) is 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide is CC(C)OCCN(C)c1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The InChIKey is FZTODBPXIPNRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-9(2)17-7-6-16(3)12-8-10(14)4-5-11(12)13(15)18/h4-5,8-9H,6-7H2,1-3H3,(H2,15,18).
What are the key properties of 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide has a molecular weight of 331.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114903400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).